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

• ChemBase编号: 816984
• 分子式: C24H27F3N2O2
• 平均质量: 432.4785896
• 单一同位素质量: 432.20246277
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C24H27F3N2O2/c25-24(26,27)20-7-3-18(4-8-20)17-28-15-11-22(12-16-28)31-21-9-5-19(6-10-21)23(30)29-13-1-2-14-29/h3-10,22H,1-2,11-17H2
• InChIKey: CDASXXNJCIOGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4641043
• LogD (pH = 7.4): 3.237443
• Log P: 4.1484923
• 摩尔折射率: 114.9714 cm^3
• 极化性: 42.891182 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: -5.52
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5