5-methyl-3-[(6-methylpyridin-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 707714
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1C(=O)NC(C1=O)(C)C1CCNCC1
• InChI: InChI=1S/C16H22N4O2/c1-11-4-3-5-13(18-11)10-20-14(21)16(2,19-15(20)22)12-6-8-17-9-7-12/h3-5,12,17H,6-10H2,1-2H3,(H,19,22)
• InChIKey: UZPAUGDHIKSNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(6-methylpyridin-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-[(6-methylpyridin-2-yl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-3-[(6-methylpyridin-2-yl)methyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.498065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0613682
• LogD (pH = 7.4): -2.3101065
• Log P: 0.061474286
• 摩尔折射率: 81.9008 cm^3
• 极化性: 32.106678 Å^3
• 极化表面积: 74.33 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: 0.66
• LOG S: -0.67
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3