5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 385366
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CCCc1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C24H28N4O4/c1-32-20-19(10-6-14-25-20)21(29)28-15-11-18(12-16-28)24(22(30)26-23(31)27-24)13-5-9-17-7-3-2-4-8-17/h2-4,6-8,10,14,18H,5,9,11-13,15-16H2,1H3,(H2,26,27,30,31)
• InChIKey: WULIUJMHLZPQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.158284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5274816
• LogD (pH = 7.4): 2.5268056
• Log P: 2.527555
• 摩尔折射率: 119.1563 cm^3
• 极化性: 45.55272 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 1.97
• LOG S: -5.58
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 6