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

• ChemBase编号: 331390
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CCCc3ccccc3)CC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C24H30N4O3/c1-16-15-17(2)25-20(16)21(29)28-13-10-19(11-14-28)24(22(30)26-23(31)27-24)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,15,19,25H,6,9-14H2,1-2H3,(H2,26,27,30,31)
• InChIKey: MCLPOCUXNLJPCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.184148
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0212998
• LogD (pH = 7.4): 3.020604
• Log P: 3.021309
• 摩尔折射率: 119.3637 cm^3
• 极化性: 45.148254 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -6.26
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6