1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 756894
• 分子式: C21H28F3NO2
• 平均质量: 383.4477296
• 单一同位素质量: 383.2072138
• SMILES: N1(C(=O)C2(COC)CCC2)CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H28F3NO2/c1-27-15-20(11-5-12-20)19(26)25-13-4-6-16(14-25)9-10-17-7-2-3-8-18(17)21(22,23)24/h2-3,7-8,16H,4-6,9-15H2,1H3
• InChIKey: BTOKGUMFAJFFGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.675926
• LogD (pH = 7.4): 4.675927
• Log P: 4.675927
• 摩尔折射率: 99.1707 cm^3
• 极化性: 37.494663 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 4.35
• LOG S: -5.71
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 7