N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1-methylpiperidine-2-carboxamide

• ChemBase编号: 467895
• 分子式: C29H36N4O5
• 平均质量: 520.61994
• 单一同位素质量: 520.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)C1N(C)CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1CCCCN1C)Cc1ccc3c(c1)OCO3)c(n2)N(C)C)OC
• InChI: InChI=1S/C29H36N4O5/c1-31(2)28-20(15-21-23(35-4)11-12-25(36-5)27(21)30-28)17-33(29(34)22-8-6-7-13-32(22)3)16-19-9-10-24-26(14-19)38-18-37-24/h9-12,14-15,22H,6-8,13,16-18H2,1-5H3
• InChIKey: AQTQSYICUFBWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-1-methylpiperidine-2-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-1-methyl-2-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8477035
• LogD (pH = 7.4): 3.5511858
• Log P: 3.9878778
• 摩尔折射率: 146.1575 cm^3
• 极化性: 57.429802 Å^3
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.28
• LOG S: -2.81
• 极化表面积: 76.6 Å^2
• 可自由旋转的化学键: 5