2-(4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 855346
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(c2cc(c3cc(F)ccc3)ccc2)CCC(N2CCN(CC2)CCO)CC1
• Canonical SMILES: OCCN1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O/c24-21-5-1-3-19(17-21)20-4-2-6-23(18-20)26-9-7-22(8-10-26)27-13-11-25(12-14-27)15-16-28/h1-6,17-18,22,28H,7-16H2
• InChIKey: YLHPYJBLLMECMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[3-(3-fluorophenyl)phenyl]piperidin-4-yl}piperazin-1-yl)ethanol
• 别名: 2-{4-[1-(3'-fluoro-3-biphenylyl)-4-piperidinyl]-1-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.013323933
• LogD (pH = 7.4): 1.7524064
• Log P: 3.0550406
• 摩尔折射率: 113.6327 cm^3
• 极化性: 44.553425 Å^3
• 极化表面积: 29.95 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: 1
• Log P: 2.81
• LOG S: -3.39
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5