1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine

• ChemBase编号: 334651
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(=O)(N1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c1-26-14-18(6-3-7-18)17(25)24-10-8-23(9-11-24)13-15-4-2-5-16(12-15)19(20,21)22/h2,4-5,12H,3,6-11,13-14H2,1H3
• InChIKey: QRAZUSOOIPMERY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• IUPAC传统名: 1-[1-(methoxymethyl)cyclobutanecarbonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazine
• 别名: 1-{[1-(methoxymethyl)cyclobutyl]carbonyl}-4-[3-(trifluoromethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.511067
• LogD (pH = 7.4): 2.9976385
• Log P: 3.0092394
• 摩尔折射率: 93.9228 cm^3
• 极化性: 35.4432 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6