3-hydroxy-N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-4-carboxamide

• ChemBase编号: 590840
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(c1c(O)cncc1)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1ccncc1O)CCC1CCCCO1
• InChI: InChI=1S/C14H20N2O3/c1-16(8-6-11-4-2-3-9-19-11)14(18)12-5-7-15-10-13(12)17/h5,7,10-11,17H,2-4,6,8-9H2,1H3
• InChIKey: ZAALQSOZMLMNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-4-carboxamide
• IUPAC传统名: 3-hydroxy-N-methyl-N-[2-(oxan-2-yl)ethyl]pyridine-4-carboxamide
• 别名: 3-hydroxy-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 7.3920736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3105565
• LogD (pH = 7.4): 1.0277383
• Log P: 1.323118
• 摩尔折射率: 72.4749 cm^3
• 极化性: 27.590921 Å^3
• 极化表面积: 62.66 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: 0.75
• LOG S: -1.77
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4