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

• ChemBase编号: 756867
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C20H26ClN3O2/c1-15-3-2-4-18(22-15)13-24-9-8-23(14-19(24)7-10-25)12-16-11-17(21)5-6-20(16)26/h2-6,11,19,25-26H,7-10,12-14H2,1H3
• InChIKey: CJOSCGTUAXWAKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.436314
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.048517838
• LogD (pH = 7.4): 1.5988978
• Log P: 1.7359859
• 摩尔折射率: 104.7894 cm^3
• 极化性: 40.91967 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: 3.07
• LOG S: -2.13
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6