ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4462082

Chemical ID:

4462082

Name [?]:

3-(4-benzyl-1-piperidyl)-N-(p-tolyl)propanamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CCN2CCC(CC2)Cc3ccccc3

InChi [?]:

InChI=1/C22H28N2O/c1-18-7-9-21(10-8-18)23-22(25)13-16-24-14-11-20(12-15-24)17-19-5-3-2-4-6-19/h2-10,20H,11-17H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,21,25,3,7,4,6,15,17,11,14,18,12,19,2,20,16,5,9,8,13,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/rA:25nCCCCCCCNCOCCNCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₈N₂O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0159
Area:	581.371
Solvation:	-2.51834
Coulombic:	-27.4673

Bond Count [?]

All:	27
Single:	20
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	336.471
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.21
LogP (Chemaxon):	4.55

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