5-methyl-5-[1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 844416
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)C)CC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C19H21N5O3/c1-19(17(26)22-18(27)23-19)13-7-9-24(10-8-13)16(25)15-14(20-11-21-15)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,21)(H2,22,23,26,27)
• InChIKey: FKQHZEPNQGOYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(4-phenyl-1H-imidazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(5-phenyl-3H-imidazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 1.09
• LOG S: -2.81
• 质子受体: 4
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3

JChem

• LogD (pH = 5.5): 0.5743129
• LogD (pH = 7.4): 0.5958471
• Log P: 0.5975841
• 摩尔折射率: 98.312 cm^3
• 极化性: 38.483044 Å^3
• Acid pKa: 9.85419
• 质子受体: 4
• 质子供体: 3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true