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

• ChemBase编号: 444476
• 分子式: C24H28ClN3O3S
• 平均质量: 474.01542
• 单一同位素质量: 473.15399045
• SMILES: c1(c(CN(C(=O)c2sccc2)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C24H28ClN3O3S/c1-31-10-9-28(24(30)22-5-3-11-32-22)15-19-12-18-6-7-20(25)13-21(18)26-23(19)27-8-2-4-17(14-27)16-29/h3,5-7,11-13,17,29H,2,4,8-10,14-16H2,1H3
• InChIKey: PUNKVWUANHRUNT-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)thiophene-2-carboxamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.093376
• LogD (pH = 7.4): 4.1453295
• Log P: 4.146035
• 摩尔折射率: 129.3875 cm^3
• 极化性: 50.03953 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.73
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7