4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine

• ChemBase编号: 609865
• 分子式: C23H32F3N3O
• 平均质量: 423.5148896
• 单一同位素质量: 423.24974732
• SMILES: C(c1cc(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H32F3N3O/c24-23(25,26)20-5-3-4-18(16-20)17-27-12-8-21(9-13-27)28-14-6-19(7-15-28)22(30)29-10-1-2-11-29/h3-5,16,19,21H,1-2,6-15,17H2
• InChIKey: MHGKAUKUMDPKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine
• IUPAC传统名: 4-(pyrrolidine-1-carbonyl)-1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)piperidine
• 别名: 4-(1-pyrrolidinylcarbonyl)-1'-[3-(trifluoromethyl)benzyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1810627
• LogD (pH = 7.4): 0.5655205
• Log P: 2.9386148
• 摩尔折射率: 113.564 cm^3
• 极化性: 42.83088 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.31
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4