1-cyclobutyl-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 561204
• 分子式: C17H20F3NO
• 平均质量: 311.3420096
• 单一同位素质量: 311.14969893
• SMILES: C(c1ccc(C(=O)C2CN(C3CCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C1CCC1
• InChI: InChI=1S/C17H20F3NO/c18-17(19,20)14-8-6-12(7-9-14)16(22)13-3-2-10-21(11-13)15-4-1-5-15/h6-9,13,15H,1-5,10-11H2
• InChIKey: LEAPPSAWKDFVQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutyl-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-cyclobutyl-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: (1-cyclobutyl-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.455761
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0144062
• LogD (pH = 7.4): 2.7476802
• Log P: 3.9614084
• 摩尔折射率: 79.819 cm^3
• 极化性: 29.871204 Å^3
• 极化表面积: 20.31 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: 0
• Log P: 4.1
• LOG S: -3.96
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3