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

• ChemBase编号: 647968
• 分子式: C25H30ClN3O3S
• 平均质量: 488.042
• 单一同位素质量: 487.16964052
• SMILES: c1(c(CN(C(=O)c2c(ccs2)C)CCOC)cc2c(n1)cc(cc2)Cl)N1CC(CO)CCC1
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C25H30ClN3O3S/c1-17-7-11-33-23(17)25(31)29(9-10-32-2)15-20-12-19-5-6-21(26)13-22(19)27-24(20)28-8-3-4-18(14-28)16-30/h5-7,11-13,18,30H,3-4,8-10,14-16H2,1-2H3
• InChIKey: SZLVHSQDKFPWNC-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)-3-methylthiophene-2-carboxamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-3-methylthiophene-2-carboxamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-3-methyl-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): 4.606797
• LogD (pH = 7.4): 4.658751
• Log P: 4.6594563
• 摩尔折射率: 134.4287 cm^3
• 极化性: 51.79505 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: 4.73
• LOG S: -5.78
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 7