1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 316323
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-21-12-14(5-6-17(21)23)18(24)20-15-7-10-22(11-8-15)13-16-4-2-3-9-19-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,20,24)
• InChIKey: ZAFCRPSJONGJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.243463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0161047
• LogD (pH = 7.4): -0.5140245
• Log P: -0.292596
• 摩尔折射率: 93.0447 cm^3
• 极化性: 35.37212 Å^3
• 极化表面积: 65.54 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: -0.88
• LOG S: -0.84
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4