N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 503597
• 分子式: C18H21N7O3
• 平均质量: 383.40444
• 单一同位素质量: 383.17058757
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)N2CC(c3nnc[nH]3)CCC2)ccc1
• Canonical SMILES: CN1CC(=O)N(C1=O)c1cccc(c1)NC(=O)N1CCCC(C1)c1[nH]cnn1
• InChI: InChI=1S/C18H21N7O3/c1-23-10-15(26)25(18(23)28)14-6-2-5-13(8-14)21-17(27)24-7-3-4-12(9-24)16-19-11-20-22-16/h2,5-6,8,11-12H,3-4,7,9-10H2,1H3,(H,21,27)(H,19,20,22)
• InChIKey: METYDDPMOLXGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.860856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5238706
• LogD (pH = 7.4): -0.5249913
• Log P: -0.5236402
• 摩尔折射率: 103.2041 cm^3
• 极化性: 37.649036 Å^3
• 极化表面积: 114.53 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: 5
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.18
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 3