N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 639863
• 分子式: C24H32N4O4
• 平均质量: 440.53528
• 单一同位素质量: 440.24235552
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)C1)CCN1CCOCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)C
• InChI: InChI=1S/C24H32N4O4/c1-26(16-18-5-7-21(31-2)23-20(18)4-3-9-25-23)24(30)19-6-8-22(29)28(17-19)11-10-27-12-14-32-15-13-27/h3-5,7,9,19H,6,8,10-17H2,1-2H3
• InChIKey: JJLQHVZLCSWUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.24799299
• LogD (pH = 7.4): 0.59764415
• Log P: 0.6322975
• 摩尔折射率: 121.5478 cm^3
• 极化性: 48.4202 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.36
• LOG S: -0.17
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6