2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 573978
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3c(C)cccc3)CC2)c(nccc1)O
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNC(=O)c1cccnc1O
• InChI: InChI=1S/C19H23N3O2/c1-14-5-2-3-6-16(14)13-22-10-8-15(12-22)11-21-19(24)17-7-4-9-20-18(17)23/h2-7,9,15H,8,10-13H2,1H3,(H,20,23)(H,21,24)
• InChIKey: WHXRYULAAXNALC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 2-hydroxy-N-{[1-(2-methylbenzyl)pyrrolidin-3-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.103494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2157984
• LogD (pH = 7.4): 1.2412373
• Log P: 2.7487862
• Molar Refractivity: 95.3937 cm^3
• Polarizability: 36.075825 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.31
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 5