1-methyl-4-(1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)piperazine

• ChemBase编号: 434829
• 分子式: C20H28F3N3O
• 平均质量: 383.4510296
• 单一同位素质量: 383.21844719
• SMILES: C(=O)(N1CCC(C(N2CCN(CC2)C)C)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(N1CCN(CC1)C)C1CCN(CC1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N3O/c1-15(25-13-11-24(2)12-14-25)16-7-9-26(10-8-16)19(27)17-3-5-18(6-4-17)20(21,22)23/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: FARHWUZPAINVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl)piperazine
• 别名: 1-methyl-4-(1-{1-[4-(trifluoromethyl)benzoyl]-4-piperidinyl}ethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43444172
• LogD (pH = 7.4): 0.9799796
• Log P: 2.9001882
• 摩尔折射率: 101.6415 cm^3
• 极化性: 37.850853 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4