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

• ChemBase编号: 521816
• 分子式: C18H23F3N2O2
• 平均质量: 356.3826296
• 单一同位素质量: 356.17116265
• SMILES: C(=O)(N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C18H23F3N2O2/c1-17(2,3)22-16(25)23-10-4-5-13(11-23)15(24)12-6-8-14(9-7-12)18(19,20)21/h6-9,13H,4-5,10-11H2,1-3H3,(H,22,25)
• InChIKey: UQTSDIRCKXWMJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2222593
• LogD (pH = 7.4): 3.2222595
• Log P: 3.2222595
• 摩尔折射率: 89.657 cm^3
• 极化性: 33.34319 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: 3.95
• LOG S: -6.08
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3