2-(4-fluorophenyl)-2-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 819983
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N1CCN(Cc2cc(ccc2)C)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(CC1)Cc1cccc(c1)C)O
• InChI: InChI=1S/C20H23FN2O2/c1-15-3-2-4-16(13-15)14-22-9-11-23(12-10-22)20(25)19(24)17-5-7-18(21)8-6-17/h2-8,13,19,24H,9-12,14H2,1H3
• InChIKey: GVELBOOORMIOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2826889
• LogD (pH = 7.4): 2.6265686
• Log P: 2.763961
• 摩尔折射率: 96.2397 cm^3
• 极化性: 36.8465 Å^3
• 极化表面积: 43.78 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: 2.76
• LOG S: -4.05
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4