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

• ChemBase编号: 467904
• 分子式: C17H21F3N2O3
• 平均质量: 358.3554496
• 单一同位素质量: 358.1504272
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H21F3N2O3/c1-25-14-5-2-12(3-6-14)8-9-22-10-13(4-7-15(22)23)16(24)21-11-17(18,19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,21,24)
• InChIKey: ZMAZHGHPXPKUAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8986025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6945647
• LogD (pH = 7.4): 1.6933616
• Log P: 1.6945802
• 摩尔折射率: 85.8413 cm^3
• 极化性: 32.305866 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5