5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 760883
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: N#Cc1cc(C(=O)NC2CCCN(C2)CC2CCCCC2)c([nH]c1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(10-16(11-21)19(25)22-14)20(26)23-17-8-5-9-24(13-17)12-15-6-3-2-4-7-15/h10,15,17H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CFXHZRFXTDFXAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-N-[1-(cyclohexylmethyl)piperidin-3-yl]-2-methyl-6-oxo-1H-pyridine-3-carboxamide
• 别名: 5-cyano-N-[1-(cyclohexylmethyl)-3-piperidinyl]-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.873929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.162327
• LogD (pH = 7.4): 0.0628438
• Log P: 0.16272716
• 摩尔折射率: 102.6114 cm^3
• 极化性: 38.687637 Å^3
• 极化表面积: 85.23 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: 2
• Log P: 1.75
• LOG S: -3.56
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 4