N-ethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 407540
• 分子式: C16H19F3N2O2
• 平均质量: 328.3294696
• 单一同位素质量: 328.13986252
• SMILES: N1(C(=O)NCC)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O2/c1-2-20-15(23)21-9-3-4-12(10-21)14(22)11-5-7-13(8-6-11)16(17,18)19/h5-8,12H,2-4,9-10H2,1H3,(H,20,23)
• InChIKey: RZROEDFZDBRNMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-ethyl-3-[4-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.222484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5251079
• LogD (pH = 7.4): 2.5251079
• Log P: 2.5251079
• 摩尔折射率: 80.6 cm^3
• 极化性: 29.71073 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.0
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2