2-[2-(hydroxymethyl)pyridin-4-yl]-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 483027
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C(=O)(c1c(c2cc(ncc2)CO)cccc1)N(C(C)C)C(C)C
• Canonical SMILES: OCc1nccc(c1)c1ccccc1C(=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C19H24N2O2/c1-13(2)21(14(3)4)19(23)18-8-6-5-7-17(18)15-9-10-20-16(11-15)12-22/h5-11,13-14,22H,12H2,1-4H3
• InChIKey: OKEFUWWWTZDBMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(hydroxymethyl)pyridin-4-yl]-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: 2-[2-(hydroxymethyl)pyridin-4-yl]-N,N-diisopropylbenzamide
• 别名: 2-[2-(hydroxymethyl)pyridin-4-yl]-N,N-diisopropylbenzamide

理论计算性质

JChem

• Acid pKa: 14.156752
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5374854
• LogD (pH = 7.4): 2.5613654
• Log P: 2.5616794
• 摩尔折射率: 92.5376 cm^3
• 极化性: 36.740944 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.94
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5