2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 456951
• 分子式: C19H28N6O3
• 平均质量: 388.46402
• 单一同位素质量: 388.22228879
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cc(=O)c(c[nH]2)OC)CC1)CN(C)C)CC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C19H28N6O3/c1-5-25-17(12-23(2)3)21-22-18(25)13-6-8-24(9-7-13)19(27)14-10-15(26)16(28-4)11-20-14/h10-11,13H,5-9,12H2,1-4H3,(H,20,26)
• InChIKey: FEGIXSWEZICXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-5-methoxy-1H-pyridin-4-one
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.249422
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7179695
• LogD (pH = 7.4): -0.73993176
• Log P: -0.6833168
• 摩尔折射率: 110.1788 cm^3
• 极化性: 40.226936 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.45
• LOG S: -2.1
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 6