5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 458308
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-28(26(34)32(27(35)29-28)16-15-30-17-19-36-20-18-30)24-11-13-31(14-12-24)25(33)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-10,24H,11-20H2,1H3,(H,29,35)
• InChIKey: ZNWATNHAXHIKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-[1-(4-biphenylylcarbonyl)-4-piperidinyl]-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.548971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7373737
• LogD (pH = 7.4): 2.4127676
• Log P: 2.434023
• 摩尔折射率: 137.842 cm^3
• 极化性: 54.17532 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 1.81
• LOG S: -5.12
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6