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

• ChemBase编号: 567828
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19-7-6-18(16-23(19)11-10-22-12-14-26-15-13-22)20(25)21-9-8-17-4-2-1-3-5-17/h1-5,18H,6-16H2,(H,21,25)
• InChIKey: IUMNPBRGOUDNDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.821878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18255581
• LogD (pH = 7.4): 0.6626514
• Log P: 0.69729924
• 摩尔折射率: 101.0216 cm^3
• 极化性: 39.2911 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.31
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7