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

• ChemBase编号: 596263
• 分子式: C26H36FN3O
• 平均质量: 425.5819432
• 单一同位素质量: 425.28424101
• SMILES: N1(CC(N(Cc2ccc(F)cc2)CC1)CCO)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H36FN3O/c27-24-8-6-23(7-9-24)20-29-17-18-30(21-26(29)13-19-31)25-11-15-28(16-12-25)14-10-22-4-2-1-3-5-22/h1-9,25-26,31H,10-21H2
• InChIKey: WSHGOYCXHALPAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0603154
• LogD (pH = 7.4): 0.9026853
• Log P: 3.3740294
• 摩尔折射率: 126.5138 cm^3
• 极化性: 49.02722 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -2.72
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 8