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

• ChemBase编号: 454558
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H26ClN3O2/c1-15-3-2-4-17(22-15)13-24-9-8-23(14-18(24)7-10-25)12-16-5-6-20(26)19(21)11-16/h2-6,11,18,25-26H,7-10,12-14H2,1H3
• InChIKey: ZLVUAVNLUMZKME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.009316
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4588956
• LogD (pH = 7.4): 1.877955
• Log P: 1.809864
• 摩尔折射率: 104.7894 cm^3
• 极化性: 40.94578 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -1.69
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6