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

• ChemBase编号: 786159
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c(ncc1CO)C)O)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: OCc1cnc(c(c1CN1CCN(CC1)Cc1ncccc1C)O)C
• InChI: InChI=1S/C19H26N4O2/c1-14-4-3-5-20-18(14)12-23-8-6-22(7-9-23)11-17-16(13-24)10-21-15(2)19(17)25/h3-5,10,24-25H,6-9,11-13H2,1-2H3
• InChIKey: OEFOJDYPHFFQTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5529847
• LogD (pH = 7.4): 0.16367269
• Log P: 0.33659935
• 摩尔折射率: 98.8569 cm^3
• 极化性: 38.083126 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.71
• LOG S: 0.47
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5