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

• ChemBase编号: 692079
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O2/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-15-11-16(19)3-4-18(15)23/h3-5,11,17,22-23H,6-10,12-13H2,1-2H3
• InChIKey: YWPFBKOHXDTLDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-chloro-2-{[3-(2-hydroxyethyl)-4-(3-methylbut-2-en-1-yl)piperazin-1-yl]methyl}phenol
• 别名: 4-chloro-2-{[3-(2-hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 2.669287
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16516158
• LogD (pH = 7.4): 1.8452947
• Log P: 2.130896
• 摩尔折射率: 97.3826 cm^3
• 极化性: 37.584938 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: 4.08
• LOG S: -1.89
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6