1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 678052
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)N)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1nc2c(C)cccc2cc1CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C24H27N3O2/c1-16-5-3-6-18-13-20(15-27-12-4-7-19(14-27)24(25)28)23(26-22(16)18)17-8-10-21(29-2)11-9-17/h3,5-6,8-11,13,19H,4,7,12,14-15H2,1-2H3,(H2,25,28)
• InChIKey: AQCLYNMQKFJXAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.291077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5060082
• LogD (pH = 7.4): 1.8152477
• Log P: 3.8831985
• 摩尔折射率: 114.8407 cm^3
• 极化性: 47.15368 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.47
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5