3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 652146
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1cncn1CC(C)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-7-19(15-5-8-20-9-6-15)17(25)24(18(26)22-19)12-16-10-21-13-23(16)11-14(2)3/h10,13-15,20H,4-9,11-12H2,1-3H3,(H,22,26)
• InChIKey: GWBBXDCBRWOLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[(1-isobutyl-1H-imidazol-5-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.6690855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2112367
• LogD (pH = 7.4): -1.0995855
• Log P: 1.345651
• 摩尔折射率: 100.5866 cm^3
• 极化性: 39.022804 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.32
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7