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

• ChemBase编号: 492947
• 分子式: C19H31ClN2O3
• 平均质量: 370.91404
• 单一同位素质量: 370.20232054
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C19H31ClN2O3/c1-19(2,3)13-22-7-6-21(12-15(22)5-8-23)11-14-9-18(25-4)17(24)10-16(14)20/h9-10,15,23-24H,5-8,11-13H2,1-4H3
• InChIKey: NKYSKICPNAZATB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.363744
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15515204
• LogD (pH = 7.4): 1.497996
• Log P: 2.4980893
• 摩尔折射率: 102.8699 cm^3
• 极化性: 40.358967 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: 3.97
• LOG S: -1.58
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6