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

• ChemBase编号: 754856
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)NC1CCN(Cc2ncccc2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-16(3)13-15(2)19(21(25)27)20(26)23-17-8-11-24(12-9-17)14-18-7-5-6-10-22-18/h5-7,10,13,17H,4,8-9,11-12,14H2,1-3H3,(H,23,26)
• InChIKey: GIXNJMOJEALYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.158863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0616728
• LogD (pH = 7.4): 0.44040668
• Log P: 0.66183513
• 摩尔折射率: 107.9695 cm^3
• 极化性: 40.894737 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.29
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5