N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 463501
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2c3ncccc3ccc2)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(N(Cc1cccc2c1nccc2)C)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C23H30N4O3/c1-25(16-19-5-2-4-18-6-3-9-24-22(18)19)23(29)20-7-8-21(28)27(17-20)11-10-26-12-14-30-15-13-26/h2-6,9,20H,7-8,10-17H2,1H3
• InChIKey: FKEZFQWTOAZVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(quinolin-8-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(8-quinolinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1068689
• LogD (pH = 7.4): 0.7551025
• Log P: 0.7899688
• 摩尔折射率: 115.0846 cm^3
• 极化性: 45.898148 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.06
• LOG S: -0.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6