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

• ChemBase编号: 687913
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC(C(=O)N(CCOc2ccccc2)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N(CCOc1ccccc1)C
• InChI: InChI=1S/C21H31N3O4/c1-22(11-16-28-19-5-3-2-4-6-19)21(26)18-7-8-20(25)24(17-18)10-9-23-12-14-27-15-13-23/h2-6,18H,7-17H2,1H3
• InChIKey: WGFCZXNTTLJTFH-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-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: N-methyl-1-[2-(4-morpholinyl)ethyl]-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.32796457
• LogD (pH = 7.4): 0.5172427
• Log P: 0.5518906
• 摩尔折射率: 107.1029 cm^3
• 极化性: 41.821438 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.81
• LOG S: 0.2
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8