5-(hydroxymethyl)-2-methyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridin-3-ol

• ChemBase编号: 484763
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(CN2C(CN(c3c(C)cccc3)CC2)C)c(c(ncc1CO)C)O
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC1C)c1ccccc1C)O)C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-4-5-7-19(14)23-9-8-22(15(2)11-23)12-18-17(13-24)10-21-16(3)20(18)25/h4-7,10,15,24-25H,8-9,11-13H2,1-3H3
• InChIKey: ZPUAZWXNTIZCLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(hydroxymethyl)-2-methyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridin-3-ol
• IUPAC传统名: 5-(hydroxymethyl)-2-methyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridin-3-ol
• 别名: 5-(hydroxymethyl)-2-methyl-4-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.431106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.14767084
• LogD (pH = 7.4): 1.5947268
• Log P: 1.8963821
• 摩尔折射率: 101.8407 cm^3
• 极化性: 38.599617 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4