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

• ChemBase编号: 455458
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(c3occc3)cc2)CC1)C)CCN1CCOCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOCC1)(C)C1CCN(CC1)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H32N4O5/c1-26(24(32)30(25(33)27-26)13-12-28-14-17-34-18-15-28)21-8-10-29(11-9-21)23(31)20-6-4-19(5-7-20)22-3-2-16-35-22/h2-7,16,21H,8-15,17-18H2,1H3,(H,27,33)
• InChIKey: SFYQZKHQBBGNHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.503483
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7976203
• LogD (pH = 7.4): 1.4730108
• Log P: 1.4942695
• 摩尔折射率: 130.2329 cm^3
• 极化性: 51.064674 Å^3
• 极化表面积: 95.33 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.67
• 极化表面积: 95.33 Å^2
• 可自由旋转的化学键: 6