6-[3-(hydroxymethyl)phenyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 359814
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)C(=O)NCC1CCN(C1)CC(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16(2)13-25-9-8-18(14-25)11-24-22(27)20-6-7-21(23-12-20)19-5-3-4-17(10-19)15-26/h3-7,10,12,16,18,26H,8-9,11,13-15H2,1-2H3,(H,24,27)
• InChIKey: ZRTVZUJAQHEELF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(hydroxymethyl)phenyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-[3-(hydroxymethyl)phenyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• Synonyms: 6-[3-(hydroxymethyl)phenyl]-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916133
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.023992
• LogD (pH = 7.4): -0.015022426
• Log P: 2.4243138
• Molar Refractivity: 108.7698 cm^3
• Polarizability: 43.064125 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.97
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 7