N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,6-dimethylpyridine-2-carboxamide

• ChemBase编号: 788026
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)c1nc(ccc1)C
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C15H22N2O3/c1-12-4-3-5-13(16-12)14(19)17(2)10-15(11-18)6-8-20-9-7-15/h3-5,18H,6-11H2,1-2H3
• InChIKey: UTPIGOMQNZSEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,6-dimethylpyridine-2-carboxamide
• IUPAC传统名: N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N,6-dimethylpyridine-2-carboxamide
• 别名: N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N,6-dimethyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.062589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.08971371
• LogD (pH = 7.4): 0.089801714
• Log P: 0.08980285
• 摩尔折射率: 76.4587 cm^3
• 极化性: 29.36869 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: -0.38
• LOG S: -2.22
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4