1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 844136
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)N)CCC1)c1sccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C21H23N3OS/c1-14-5-2-6-15-11-17(13-24-9-3-7-16(12-24)21(22)25)20(23-19(14)15)18-8-4-10-26-18/h2,4-6,8,10-11,16H,3,7,9,12-13H2,1H3,(H2,22,25)
• InChIKey: AQIDBYPVDGKJMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.223886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5154086
• LogD (pH = 7.4): 1.9836885
• Log P: 3.818018
• 摩尔折射率: 105.2674 cm^3
• 极化性: 43.269016 Å^3
• 极化表面积: 59.22 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.31
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4