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

• ChemBase编号: 579952
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2nc[nH]c2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1c[nH]cn1)c1cccnc1
• InChI: InChI=1S/C17H20N6O2/c24-15-17(22-16(25)21-15,13-2-1-5-18-8-13)12-3-6-23(7-4-12)10-14-9-19-11-20-14/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H,19,20)(H2,21,22,24,25)
• InChIKey: VTPFQNCPHNPJTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78791
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0977132
• LogD (pH = 7.4): -0.70826316
• Log P: -0.4806237
• 摩尔折射率: 90.5261 cm^3
• 极化性: 34.92558 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.77
• LOG S: -2.33
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4