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

• ChemBase编号: 686405
• 分子式: C18H29ClN2O3
• 平均质量: 356.88746
• 单一同位素质量: 356.18667048
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C18H29ClN2O3/c1-13(2)10-21-6-5-20(12-15(21)4-7-22)11-14-8-16(19)18(23)17(9-14)24-3/h8-9,13,15,22-23H,4-7,10-12H2,1-3H3
• InChIKey: NAPHTFCSQSXAHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.320158
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6067362
• LogD (pH = 7.4): 0.9635518
• Log P: 1.6767535
• 摩尔折射率: 98.4718 cm^3
• 极化性: 38.541996 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: 3.24
• LOG S: -0.88
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5