5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 325625
• 分子式: C27H36N4O4
• 平均质量: 480.59914
• 单一同位素质量: 480.27365565
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2oc3c(c2)cccc3)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)C(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C27H36N4O4/c1-3-13-27(25(33)31(26(34)28-27)17-12-21-8-6-14-29(21)2)20-10-15-30(16-11-20)24(32)23-18-19-7-4-5-9-22(19)35-23/h4-5,7,9,18,20-21H,3,6,8,10-17H2,1-2H3,(H,28,34)
• InChIKey: QKUXFFRHAFBHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(1-benzofuran-2-ylcarbonyl)-4-piperidinyl]-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.426135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61568975
• LogD (pH = 7.4): 0.9851259
• Log P: 2.5770378
• 摩尔折射率: 133.5515 cm^3
• 极化性: 52.455494 Å^3
• 极化表面积: 86.1 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: 1
• Log P: 2.54
• LOG S: -5.36
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 5