4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 704940
• 分子式: C22H29F3N2O
• 平均质量: 394.4736696
• 单一同位素质量: 394.22319822
• SMILES: C1(C(=O)N2CCC(C3CN(CC3)CCc3ccccc3)CC2)(C(F)(F)F)CC1
• Canonical SMILES: O=C(C1(CC1)C(F)(F)F)N1CCC(CC1)C1CCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H29F3N2O/c23-22(24,25)21(10-11-21)20(28)27-14-8-18(9-15-27)19-7-13-26(16-19)12-6-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2
• InChIKey: UXVWMPKRAJLEDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-[1-(2-phenylethyl)pyrrolidin-3-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidine
• 别名: 4-[1-(2-phenylethyl)-3-pyrrolidinyl]-1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.39973563
• LogD (pH = 7.4): 1.133759
• Log P: 3.8758974
• 摩尔折射率: 104.1467 cm^3
• 极化性: 39.417175 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.19
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5