N-ethyl-N-(2-hydroxyethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 416611
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)CC)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C18H23F3N2O3/c1-2-22(8-9-24)17(26)14-6-7-16(25)23(12-14)11-13-4-3-5-15(10-13)18(19,20)21/h3-5,10,14,24H,2,6-9,11-12H2,1H3
• InChIKey: BTYULUFMTPRKFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-hydroxyethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-hydroxyethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-ethyl-N-(2-hydroxyethyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.574263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3767241
• LogD (pH = 7.4): 1.3767245
• Log P: 1.3767245
• 摩尔折射率: 91.0843 cm^3
• 极化性: 34.050385 Å^3
• 极化表面积: 60.85 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: 1.36
• LOG S: -3.08
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7