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

• ChemBase编号: 547853
• 分子式: C16H18ClF3N2O2
• 平均质量: 362.7745296
• 单一同位素质量: 362.10089017
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C16H18ClF3N2O2/c17-13-4-1-11(2-5-13)7-8-22-9-12(3-6-14(22)23)15(24)21-10-16(18,19)20/h1-2,4-5,12H,3,6-10H2,(H,21,24)
• InChIKey: UGWGDTJOMSDJGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636801
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4562678
• LogD (pH = 7.4): 2.4540727
• Log P: 2.4562962
• 摩尔折射率: 84.1829 cm^3
• 极化性: 31.70988 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5