5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 375506
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C26H37N5O4/c1-26(24(33)31(25(34)27-26)15-14-28-16-18-35-19-17-28)21-8-12-30(13-9-21)23(32)20-4-6-22(7-5-20)29-10-2-3-11-29/h4-7,21H,2-3,8-19H2,1H3,(H,27,34)
• InChIKey: PNENSRRGGHGVID-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-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-3-[2-(morpholin-4-yl)ethyl]-5-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-methyl-3-[2-(4-morpholinyl)ethyl]-5-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.507105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59838873
• LogD (pH = 7.4): 1.2793095
• Log P: 1.3006388
• 摩尔折射率: 134.6754 cm^3
• 极化性: 51.043766 Å^3
• 极化表面积: 85.43 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: 1.03
• LOG S: -4.74
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 6