ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4390970

c1ccc(cc1)CCN(Cc2ccccc2)C3CCN(CC3)C(=O)c4cccc(c4)Cl

Chemical ID:

4390970

Name [?]:

[4-(benzyl-phenethyl-amino)-1-piperidyl]-(3-chlorophenyl)-methanone

SMILES [?]:

c1ccc(cc1)CCN(Cc2ccccc2)C3CCN(CC3)C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C27H29ClN2O/c28-25-13-7-12-24(20-25)27(31)29-18-15-26(16-19-29)30(21-23-10-5-2-6-11-23)17-14-22-8-3-1-4-9-22/h1-13,20,26H,14-19,21H2

InChi Info:

AuxInfo=1/0/N:1,14,2,6,13,15,27,3,5,12,16,26,28,7,18,22,8,19,21,30,10,4,11,25,29,17,23,31,20,9,24/E:(3,4)(5,6)(8,9)(10,11)(15,16)(18,19)/rA:31cCCCCCCCCNCCCCCCCCCCNCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;s18;s19;s20;s17s21;s20;d23;s23;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉ClN₂O
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8157
Area:	659.47
Solvation:	-2.67108
Coulombic:	-27.362

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	432.985
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.16
LogP (Chemaxon):	5.49

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value