ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4203987

Chemical ID:

4203987

Name [?]:

1-[(4-ethylphenyl)methyl]-N-phenethyl-piperidine-4-carboxamide

SMILES [?]:

CCc1ccc(cc1)CN2CCC(CC2)C(=O)NCCc3ccccc3

InChi [?]:

InChI=1/C23H30N2O/c1-2-19-8-10-21(11-9-19)18-25-16-13-22(14-17-25)23(26)24-15-12-20-6-4-3-5-7-20/h3-11,22H,2,12-18H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,2,24,23,25,22,26,4,8,5,7,20,12,14,19,11,15,9,3,21,6,13,16,18,10,17/E:(4,5)(6,7)(8,9)(10,11)(13,14)(16,17)/rA:26nCCCCCCCCCNCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₂O
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5559
Area:	617.955
Solvation:	-2.89295
Coulombic:	-28.5818

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	350.497
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.25
LogP (Chemaxon):	4.26

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