N-ethyl-2-[2-(hydroxymethyl)phenyl]pyridine-4-carboxamide

• ChemBase编号: 326464
• 分子式: C15H16N2O2
• 平均质量: 256.29974
• 单一同位素质量: 256.12117776
• SMILES: c1(cc(C(=O)NCC)ccn1)c1c(CO)cccc1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)c1ccccc1CO
• InChI: InChI=1S/C15H16N2O2/c1-2-16-15(19)11-7-8-17-14(9-11)13-6-4-3-5-12(13)10-18/h3-9,18H,2,10H2,1H3,(H,16,19)
• InChIKey: WLXCGNXGVHACSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[2-(hydroxymethyl)phenyl]pyridine-4-carboxamide
• IUPAC传统名: N-ethyl-2-[2-(hydroxymethyl)phenyl]pyridine-4-carboxamide
• 别名: N-ethyl-2-[2-(hydroxymethyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.353294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4520967
• LogD (pH = 7.4): 1.4524195
• Log P: 1.4524236
• 摩尔折射率: 74.2049 cm^3
• 极化性: 29.361284 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: 0.85
• LOG S: -1.8
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4