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

• ChemBase编号: 689205
• 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)NCCCc2ccncc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCc1ccncc1
• InChI: InChI=1S/C20H30N4O3/c25-19-4-3-18(16-24(19)11-10-23-12-14-27-15-13-23)20(26)22-7-1-2-17-5-8-21-9-6-17/h5-6,8-9,18H,1-4,7,10-16H2,(H,22,26)
• InChIKey: WPJLMRZHCLOLSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0723598
• LogD (pH = 7.4): -0.1121957
• Log P: -0.07580451
• 摩尔折射率: 103.4657 cm^3
• 极化性: 40.242916 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.01
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 8