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

• ChemBase编号: 512192
• 分子式: C21H33ClN2O3
• 平均质量: 396.95132
• 单一同位素质量: 396.21797061
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C21H33ClN2O3/c1-27-21-11-17(19(22)12-20(21)26)14-23-8-9-24(18(15-23)7-10-25)13-16-5-3-2-4-6-16/h11-12,16,18,25-26H,2-10,13-15H2,1H3
• InChIKey: LVLROUYNAWZQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC传统名: 5-chloro-4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• 别名: 5-chloro-4-{[4-(cyclohexylmethyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.8872385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13155952
• LogD (pH = 7.4): 1.5677167
• Log P: 2.75341
• 摩尔折射率: 110.4726 cm^3
• 极化性: 43.312645 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: 4.76
• LOG S: -2.15
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6