4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase编号: 768727
• 分子式: C24H32FN3O
• 平均质量: 397.5287832
• 单一同位素质量: 397.25294088
• SMILES: N1(c2c(F)cccc2)CCN(C2CN(Cc3cc(c(c(c3)C)O)C)CCC2)CC1
• Canonical SMILES: Fc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C24H32FN3O/c1-18-14-20(15-19(2)24(18)29)16-26-9-5-6-21(17-26)27-10-12-28(13-11-27)23-8-4-3-7-22(23)25/h3-4,7-8,14-15,21,29H,5-6,9-13,16-17H2,1-2H3
• InChIKey: ZXWIQGYJOOBAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC传统名: 4-({3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-({3-[4-(2-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.244583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6904771
• LogD (pH = 7.4): 3.31151
• Log P: 4.7444644
• 摩尔折射率: 118.6593 cm^3
• 极化性: 44.857933 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -4.29
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4