2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 712304
• 分子式: C21H26ClFN2O3
• 平均质量: 408.8941432
• 单一同位素质量: 408.1615986
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C21H26ClFN2O3/c1-28-20-11-16(10-19(22)21(20)27)12-24-7-8-25(18(14-24)6-9-26)13-15-2-4-17(23)5-3-15/h2-5,10-11,18,26-27H,6-9,12-14H2,1H3
• InChIKey: GMVOZDVFWRWNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.536603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1375408
• LogD (pH = 7.4): 2.767561
• Log P: 2.9368236
• 摩尔折射率: 109.5566 cm^3
• 极化性: 42.28226 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: 3.71
• LOG S: -1.7
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6