N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 555062
• 分子式: C27H30ClN3O5
• 平均质量: 511.9972
• 单一同位素质量: 511.18739876
• SMILES: c1(c(CN(C(=O)c2cc3c(OCO3)cc2)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)c1ccc2c(c1)OCO2)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C27H30ClN3O5/c1-34-10-9-31(27(33)20-5-7-24-25(12-20)36-17-35-24)15-21-11-19-4-6-22(28)13-23(19)29-26(21)30-8-2-3-18(14-30)16-32/h4-7,11-13,18,32H,2-3,8-10,14-17H2,1H3
• InChIKey: YBGWUAFIWZSJOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8037276
• LogD (pH = 7.4): 3.8556817
• Log P: 3.8563871
• 摩尔折射率: 138.2645 cm^3
• 极化性: 53.83949 Å^3
• 极化表面积: 84.36 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: 6
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.72
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 7