3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 603280
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(C(=O)c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H19N5O4/c1-18-6-4-16-14(18)13(23)10-3-2-5-19(8-10)12(22)9-20-11(21)7-17-15(20)24/h4,6,10H,2-3,5,7-9H2,1H3,(H,17,24)
• InChIKey: MHOZIBCTFCSJDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• 摩尔折射率: 83.0167 cm^3
• 极化性: 31.561611 Å^3
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.765331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6583347
• LogD (pH = 7.4): -1.6423703
• Log P: -1.6421435

Provided by Chembridge

• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.52