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

• ChemBase编号: 665492
• 分子式: C17H27ClN2O2
• 平均质量: 326.86148
• 单一同位素质量: 326.17610579
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C17H27ClN2O2/c1-13(2)10-20-7-6-19(12-15(20)5-8-21)11-14-3-4-17(22)16(18)9-14/h3-4,9,13,15,21-22H,5-8,10-12H2,1-2H3
• InChIKey: BRRSCNLIZHLHKT-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}phenol
• IUPAC传统名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.8277826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.38077134
• LogD (pH = 7.4): 1.156386
• Log P: 1.5034442
• 摩尔折射率: 92.0086 cm^3
• 极化性: 36.011692 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.56
• LOG S: -0.93
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5