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

• ChemBase编号: 391027
• 分子式: C23H31FN2O
• 平均质量: 370.5034432
• 单一同位素质量: 370.24204184
• SMILES: N1(Cc2cc(F)ccc2)CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H31FN2O/c1-23(2,27)11-10-19-6-8-20(9-7-19)17-25-12-14-26(15-13-25)18-21-4-3-5-22(24)16-21/h3-9,16,27H,10-15,17-18H2,1-2H3
• InChIKey: GKWSCEWSXMBRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[4-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(3-fluorobenzyl)-1-piperazinyl]methyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7283635
• LogD (pH = 7.4): 3.500817
• Log P: 4.291969
• 摩尔折射率: 110.7087 cm^3
• 极化性: 42.69901 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.34
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7