1-{4-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 592049
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O3/c24-15-11-23(18(26)21-15)14-5-3-12(4-6-14)17(25)22-9-1-2-13(10-22)16-19-7-8-20-16/h3-8,13H,1-2,9-11H2,(H,19,20)(H,21,24,26)
• InChIKey: HSOGMCNFUWZYCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.0654955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5965256
• LogD (pH = 7.4): 0.10768863
• Log P: 0.15961081
• 摩尔折射率: 93.6299 cm^3
• 极化性: 35.309795 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: -1.23
• LOG S: -2.04
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3