2-methyl-4-{3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 845476
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(=O)(N1CCN(CC(F)(F)F)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-17(2,25)7-6-14-4-3-5-15(12-14)16(24)23-10-8-22(9-11-23)13-18(19,20)21/h3-5,12,25H,6-11,13H2,1-2H3
• InChIKey: LQMRDJZBXALSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7364683
• LogD (pH = 7.4): 2.7364857
• Log P: 2.736486
• 摩尔折射率: 91.6589 cm^3
• 极化性: 34.001194 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.01
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6