N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide

• ChemBase编号: 465744
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(c2c(CNC(=O)c3cc4c(nc3)cccc4)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-18-7-4-10-25(14-18)20-16(6-3-9-22-20)12-24-21(27)17-11-15-5-1-2-8-19(15)23-13-17/h1-3,5-6,8-9,11,13,18,26H,4,7,10,12,14H2,(H,24,27)
• InChIKey: OVHQAXQULNJJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.104107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5088128
• LogD (pH = 7.4): 2.166946
• Log P: 2.1899815
• 摩尔折射率: 104.6557 cm^3
• 极化性: 40.551247 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.98
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4