(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)piperidin-3-ol

• ChemBase编号: 473590
• 分子式: C19H27F4N3O
• 平均质量: 389.4307928
• 单一同位素质量: 389.20902538
• SMILES: N1([C@H]2[C@@H](CN(CC2)CCCC(F)(F)F)O)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O[C@@H]1CN(CCCC(F)(F)F)CC[C@H]1N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C19H27F4N3O/c20-15-4-1-2-5-16(15)25-10-12-26(13-11-25)17-6-9-24(14-18(17)27)8-3-7-19(21,22)23/h1-2,4-5,17-18,27H,3,6-14H2/t17-,18-/m1/s1
• InChIKey: JRMHKEZQDNTQQI-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4,4,4-trifluorobutyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4,4,4-trifluorobutyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58834475
• LogD (pH = 7.4): 1.7219485
• Log P: 2.9216833
• 摩尔折射率: 97.9582 cm^3
• 极化性: 36.55954 Å^3
• 极化表面积: 29.95 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: 2.35
• LOG S: -3.27
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5