1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 363520
• 分子式: C21H26F3NO2
• 平均质量: 381.4318496
• 单一同位素质量: 381.19156374
• SMILES: N1(C(=O)C2(C)CCCCC2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C1(C)CCCCC1)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3NO2/c1-20(10-3-2-4-11-20)19(27)25-12-6-8-16(14-25)18(26)15-7-5-9-17(13-15)21(22,23)24/h5,7,9,13,16H,2-4,6,8,10-12,14H2,1H3
• InChIKey: WNEMWIULIRBSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(1-methylcyclohexanecarbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(1-methylcyclohexyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.258652
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9476805
• LogD (pH = 7.4): 4.9476857
• Log P: 4.947686
• 摩尔折射率: 97.9812 cm^3
• 极化性: 36.93998 Å^3
• 极化表面积: 37.38 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: 4.88
• LOG S: -4.98
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3