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

• ChemBase编号: 359814
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 6-[3-(hydroxymethyl)phenyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[3-(hydroxymethyl)phenyl]-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-[3-(hydroxymethyl)phenyl]-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.916133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.023992
• LogD (pH = 7.4): -0.015022426
• Log P: 2.4243138
• 摩尔折射率: 108.7698 cm^3
• 极化性: 43.064125 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7