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Chemical ID: 4516398

Chemical ID:

4516398

Name [?]:

2-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide

SMILES [?]:

c1ccc(cc1)N2CCN(CC2)c3c(cccn3)C(=O)N

InChi [?]:

InChI=1/C16H18N4O/c17-15(21)14-7-4-8-18-16(14)20-11-9-19(10-12-20)13-5-2-1-3-6-13/h1-8H,9-12H2,(H2,17,21)

InChi Info:

AuxInfo=1/1/N:1,2,6,16,3,5,15,17,8,12,9,11,4,14,19,13,21,18,7,10,20/E:(2,3)(5,6)(9,10)(11,12)/rA:21nCCCCCCNCCNCCCCCCCNCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;s13;d14;s15;d16;d13s17;s14;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₈N₄O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.03096
Area:	464.86
Solvation:	-3.59055
Coulombic:	-44.0025

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	282.34
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.4
LogP (Chemaxon):	2.3

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value