N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 634507
• 分子式: C27H33ClN4O4
• 平均质量: 513.02832
• 单一同位素质量: 512.21903324
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CC(CO)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)c([nH]c1=O)C)Cc1cc2ccc(cc2nc1N1CCCC(C1)CO)Cl
• InChI: InChI=1S/C27H33ClN4O4/c1-17-11-23(26(34)29-18(17)2)27(35)32(9-10-36-3)15-21-12-20-6-7-22(28)13-24(20)30-25(21)31-8-4-5-19(14-31)16-33/h6-7,11-13,19,33H,4-5,8-10,14-16H2,1-3H3,(H,29,34)
• InChIKey: OGJJSCKFCBXSAS-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)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({7-chloro-2-[3-(hydroxymethyl)piperidin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-({7-chloro-2-[3-(hydroxymethyl)-1-piperidinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.002488
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.599203
• LogD (pH = 7.4): 2.6510623
• Log P: 2.6518638
• 摩尔折射率: 143.4041 cm^3
• 极化性: 54.879807 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.63
• 极化表面积: 98.76 Å^2
• 可自由旋转的化学键: 7