N-({6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 403699
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: n1c(c2ccc(cc2)CO)ccc(c1)CNC(=O)C
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)CNC(=O)C
• InChI: InChI=1S/C15H16N2O2/c1-11(19)16-8-13-4-7-15(17-9-13)14-5-2-12(10-18)3-6-14/h2-7,9,18H,8,10H2,1H3,(H,16,19)
• InChIKey: XZZSZVJHPUVWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[4-(hydroxymethyl)phenyl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.83711
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.94923985
• LogD (pH = 7.4): 0.9657001
• Log P: 0.96591437
• 摩尔折射率: 73.3984 cm^3
• 极化性: 29.576294 Å^3
• 极化表面积: 62.22 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: 3
• 质子供体: 2
• Log P: -0.03
• LOG S: -2.35
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4