1-[3-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one

• ChemBase编号: 721016
• 分子式: C23H29FN2O3
• 平均质量: 400.4863632
• 单一同位素质量: 400.21622102
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H29FN2O3/c1-17(28)19-5-3-4-18(12-19)14-25-9-10-26(21(16-25)8-11-27)15-20-6-7-22(29-2)13-23(20)24/h3-7,12-13,21,27H,8-11,14-16H2,1-2H3
• InChIKey: WFTUTWHAHGNZOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]ethanone
• 别名: 1-(3-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.989035
• LogD (pH = 7.4): 2.3244543
• Log P: 2.4585383
• 摩尔折射率: 113.1737 cm^3
• 极化性: 43.495373 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -0.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7