6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 332399
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(c2cc(CN)ccc2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)c1cccc(c1)CN
• InChI: InChI=1S/C23H25N3O2/c1-28-21-10-7-17(8-11-21)5-3-13-25-23(27)20-9-12-22(26-16-20)19-6-2-4-18(14-19)15-24/h2,4,6-12,14,16H,3,5,13,15,24H2,1H3,(H,25,27)
• InChIKey: YEAQLMRVLSKGQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[3-(aminomethyl)phenyl]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31185785
• LogD (pH = 7.4): 1.3380218
• Log P: 3.2887657
• Molar Refractivity: 111.5456 cm^3
• Polarizability: 44.259167 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.2
• LOG S: -4.67
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 8