N-(1-cycloheptylpiperidin-3-yl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 552067
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CN(C2CCCCCC2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-14-12-18(19(24)21-15(14)2)20(25)22-16-8-7-11-23(13-16)17-9-5-3-4-6-10-17/h12,16-17H,3-11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: GMFYPVGOLNTBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.018829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2000765
• LogD (pH = 7.4): 0.05530292
• Log P: 2.0254123
• 摩尔折射率: 101.7851 cm^3
• 极化性: 38.838844 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.45
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3