3-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 484443
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-4-5-14-19-10-13(20-14)11-22-15(23)17(2,21-16(22)24)12-6-8-18-9-7-12/h10,12,18H,3-9,11H2,1-2H3,(H,19,20)(H,21,24)
• InChIKey: VLJCTJCBGJGHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-[(2-butyl-1H-imidazol-4-yl)methyl]-5-methyl-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.525655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3259404
• LogD (pH = 7.4): -1.6964414
• Log P: 0.7507816
• 摩尔折射率: 90.6906 cm^3
• 极化性: 35.35242 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.23
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6