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

• ChemBase编号: 408830
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc(O)ccc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1cccc(c1)O)C
• InChI: InChI=1S/C21H27N3O2/c1-15(2)13-24-9-8-16(14-24)11-23-21(26)18-6-7-20(22-12-18)17-4-3-5-19(25)10-17/h3-7,10,12,15-16,25H,8-9,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: QBBWJJYYOPWKNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.425773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5564084
• LogD (pH = 7.4): 0.47384062
• Log P: 2.1462243
• 摩尔折射率: 103.9348 cm^3
• 极化性: 41.20993 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.67
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6