1-(2-methylpropyl)-4-{1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-3-yl}piperidine

• ChemBase编号: 369186
• 分子式: C18H29F3N2O
• 平均质量: 346.4308696
• 单一同位素质量: 346.22319822
• SMILES: C1(C(=O)N2CC(C3CCN(CC3)CC(C)C)CC2)(C(F)(F)F)CC1
• Canonical SMILES: CC(CN1CCC(CC1)C1CCN(C1)C(=O)C1(CC1)C(F)(F)F)C
• InChI: InChI=1S/C18H29F3N2O/c1-13(2)11-22-8-3-14(4-9-22)15-5-10-23(12-15)16(24)17(6-7-17)18(19,20)21/h13-15H,3-12H2,1-2H3
• InChIKey: GFELWEVJQHTDEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3581032
• LogD (pH = 7.4): 0.50300795
• Log P: 3.1070664
• 摩尔折射率: 88.5233 cm^3
• 极化性: 33.646046 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3