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

• ChemBase编号: 674474
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C21H27N3O4/c1-23(21(26)16-7-9-19(25)24(14-16)11-12-27-2)13-15-6-8-18(28-3)20-17(15)5-4-10-22-20/h4-6,8,10,16H,7,9,11-14H2,1-3H3
• InChIKey: NGLSGMJQSSSNCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78474236
• LogD (pH = 7.4): 0.78517246
• Log P: 0.78517795
• 摩尔折射率: 105.4977 cm^3
• 极化性: 42.097412 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.55
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7