3-[(4-methoxypyridin-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 825932
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1nccc(c1)OC
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1nccc(c1)OC)C1CCNCC1
• InChI: InChI=1S/C18H26N4O3/c1-3-7-18(13-4-8-19-9-5-13)16(23)22(17(24)21-18)12-14-11-15(25-2)6-10-20-14/h6,10-11,13,19H,3-5,7-9,12H2,1-2H3,(H,21,24)
• InChIKey: MOZCWKSWWWKSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxypyridin-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-methoxypyridin-2-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[(4-methoxypyridin-2-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.299845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.601591
• LogD (pH = 7.4): -1.6364644
• Log P: 0.6749147
• 摩尔折射率: 92.8975 cm^3
• 极化性: 36.55004 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6