N-ethyl-1-[2-(4-methoxyphenyl)ethyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 555035
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)CCC(C(=O)N(CC)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)OC)C
• InChI: InChI=1S/C18H26N2O3/c1-4-19(2)18(22)15-7-10-17(21)20(13-15)12-11-14-5-8-16(23-3)9-6-14/h5-6,8-9,15H,4,7,10-13H2,1-3H3
• InChIKey: STXSZUMWMNFSJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3199677
• LogD (pH = 7.4): 1.319968
• Log P: 1.319968
• 摩尔折射率: 90.0365 cm^3
• 极化性: 34.79224 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.55
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4