5-cyano-N,4-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 749362
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-17(13-22)19(26)23-14-18(16)20(27)24(2)15-21(9-5-3-6-10-21)25-11-7-4-8-12-25/h14H,3-12,15H2,1-2H3,(H,23,26)
• InChIKey: ABLQKVQTQULYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N,4-dimethyl-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.0041056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0231472
• LogD (pH = 7.4): 0.2671174
• Log P: 0.37847105
• 摩尔折射率: 106.0606 cm^3
• 极化性: 40.527004 Å^3
• 极化表面积: 76.44 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: 1.72
• LOG S: -3.63
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4