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

• ChemBase编号: 657165
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: N1(CC(N(CC1)CCCc1ccccc1)CCO)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C26H36FN3O/c27-25-10-4-5-11-26(25)29-16-12-23(13-17-29)30-19-18-28(24(21-30)14-20-31)15-6-9-22-7-2-1-3-8-22/h1-5,7-8,10-11,23-24,31H,6,9,12-21H2
• InChIKey: MBTPYOJVLTYDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76600623
• LogD (pH = 7.4): 2.3502898
• Log P: 3.985245
• 摩尔折射率: 127.0007 cm^3
• 极化性: 48.640827 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.63
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8