N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 641106
• 分子式: C24H29ClN4O3S
• 平均质量: 489.03006
• 单一同位素质量: 488.16488949
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1csc(n1)C)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C24H29ClN4O3S/c1-16-26-22(15-33-16)24(31)29(8-9-32-2)13-19-10-18-5-6-20(25)11-21(18)27-23(19)28-7-3-4-17(12-28)14-30/h5-6,10-11,15,17,30H,3-4,7-9,12-14H2,1-2H3
• InChIKey: DTKQBZKDQPZBMW-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)-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3481998
• LogD (pH = 7.4): 3.400156
• Log P: 3.4008615
• 摩尔折射率: 131.7747 cm^3
• 极化性: 50.934586 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.53
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7