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

• ChemBase编号: 504772
• 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)(CCC(C)C)C1CCNCC1)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CN1C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1
• InChI: InChI=1S/C19H31N5O2/c1-4-23-13-21-11-16(23)12-24-17(25)19(22-18(24)26,8-5-14(2)3)15-6-9-20-10-7-15/h11,13-15,20H,4-10,12H2,1-3H3,(H,22,26)
• InChIKey: KEPUMHGLKGFNCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66897
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3679934
• LogD (pH = 7.4): -1.2557741
• Log P: 1.1897204
• 摩尔折射率: 100.7406 cm^3
• 极化性: 39.022842 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