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

• ChemBase编号: 853093
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cn(c(=O)cc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C18H26N6O2/c1-21(2)12-15-19-20-17(23(15)4)13-7-9-24(10-8-13)18(26)14-5-6-16(25)22(3)11-14/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: CMRCDAQZGLKZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1708083
• LogD (pH = 7.4): -1.1832535
• Log P: -1.1319141
• 摩尔折射率: 102.7311 cm^3
• 极化性: 37.673283 Å^3
• 极化表面积: 74.57 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: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -2.08
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 4