4-chloro-2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 656801
• 分子式: C21H26ClFN2O3
• 平均质量: 408.8941432
• 单一同位素质量: 408.1615986
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C21H26ClFN2O3/c1-28-19-4-2-15(20(23)11-19)13-25-8-7-24(14-18(25)6-9-26)12-16-10-17(22)3-5-21(16)27/h2-5,10-11,18,26-27H,6-9,12-14H2,1H3
• InChIKey: DGHNKBDGXNGBKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.440376
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9791186
• LogD (pH = 7.4): 2.581048
• Log P: 2.7214658
• 摩尔折射率: 109.5566 cm^3
• 极化性: 42.251057 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 4.27
• LOG S: -1.83
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6