4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 319788
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(=O)(c1c(OC2CCN(Cc3c(C(F)(F)F)cccc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccc1C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)21-9-3-1-7-18(21)17-28-15-11-19(12-16-28)31-22-10-4-2-8-20(22)23(30)29-13-5-6-14-29/h1-4,7-10,19H,5-6,11-17H2
• InChIKey: ZKTISNLWRNOIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 4-[2-(pyrrolidine-1-carbonyl)phenoxy]-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 4-[2-(1-pyrrolidinylcarbonyl)phenoxy]-1-[2-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1564813
• LogD (pH = 7.4): 3.7940845
• Log P: 4.1484923
• 摩尔折射率: 114.9714 cm^3
• 极化性: 42.893787 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: 4.19
• LOG S: -5.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5