4-chloro-2-({4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}methyl)phenol

• ChemBase编号: 496128
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(c2cc(ncc2)CO)CCN(Cc2c(ccc(c2)Cl)O)CC1
• Canonical SMILES: OCc1nccc(c1)N1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C17H20ClN3O2/c18-14-1-2-17(23)13(9-14)11-20-5-7-21(8-6-20)16-3-4-19-15(10-16)12-22/h1-4,9-10,22-23H,5-8,11-12H2
• InChIKey: JAVVWEBUVLONSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}methyl)phenol
• 别名: 4-chloro-2-({4-[2-(hydroxymethyl)pyridin-4-yl]piperazin-1-yl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.035163
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2700204
• LogD (pH = 7.4): 0.7993106
• Log P: 1.2349027
• 摩尔折射率: 92.0718 cm^3
• 极化性: 35.08796 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: 1.62
• LOG S: -1.43
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 4