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

• ChemBase编号: 496929
• 分子式: C15H16ClF3N2O2
• 平均质量: 348.7479496
• 单一同位素质量: 348.0852401
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCC(F)(F)F
• InChI: InChI=1S/C15H16ClF3N2O2/c16-12-4-1-10(2-5-12)7-21-8-11(3-6-13(21)22)14(23)20-9-15(17,18)19/h1-2,4-5,11H,3,6-9H2,(H,20,23)
• InChIKey: FAYBEQFTHNRGBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.28542
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1675718
• LogD (pH = 7.4): 2.1626616
• Log P: 2.167635
• 摩尔折射率: 79.4279 cm^3
• 极化性: 29.901733 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4