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

• ChemBase编号: 391816
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(C(=O)CCC(C(=O)N(CCOc2ccccc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C24H30N2O4/c1-25(16-17-30-22-6-4-3-5-7-22)24(28)20-10-13-23(27)26(18-20)15-14-19-8-11-21(29-2)12-9-19/h3-9,11-12,20H,10,13-18H2,1-2H3
• InChIKey: FHAFUDAWCNKFSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6072094
• LogD (pH = 7.4): 2.6072097
• Log P: 2.6072097
• 摩尔折射率: 115.8401 cm^3
• 极化性: 45.061794 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8