methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate

• ChemBase编号: 318080
• 分子式: C14H13NO3
• 平均质量: 243.25792
• 单一同位素质量: 243.08954328
• SMILES: C(=O)(c1ccc(c2cc(ncc2)CO)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccnc(c1)CO
• InChI: InChI=1S/C14H13NO3/c1-18-14(17)11-4-2-10(3-5-11)12-6-7-15-13(8-12)9-16/h2-8,16H,9H2,1H3
• InChIKey: IFZCFLVMYLGNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate
• IUPAC传统名: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate
• 别名: methyl 4-[2-(hydroxymethyl)pyridin-4-yl]benzoate

理论计算性质

JChem

• Acid pKa: 14.1643915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6799563
• LogD (pH = 7.4): 1.7198626
• Log P: 1.7203978
• 摩尔折射率: 67.3563 cm^3
• 极化性: 27.253458 Å^3
• 极化表面积: 59.42 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: 1
• Log P: 1.5
• LOG S: -2.25
• 极化表面积: 59.42 Å^2
• 可自由旋转的化学键: 4