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

• ChemBase编号: 398843
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)CCN1CCOCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCN1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O3/c1-2-23(15-17-5-7-21-8-6-17)20(26)18-3-4-19(25)24(16-18)10-9-22-11-13-27-14-12-22/h5-8,18H,2-4,9-16H2,1H3
• InChIKey: CMVKBAFTBWNEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2180095
• LogD (pH = 7.4): -0.2648178
• Log P: -0.22855036
• 摩尔折射率: 103.755 cm^3
• 极化性: 40.240753 Å^3
• 极化表面积: 65.98 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: -0.56
• LOG S: -1.46
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7