5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 498931
• 分子式: C28H38N4O3
• 平均质量: 478.62632
• 单一同位素质量: 478.2943911
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CC=CCC2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C28H38N4O3/c33-25(23-11-5-2-6-12-23)31-17-13-24(14-18-31)28(21-22-9-3-1-4-10-22)26(34)32(27(35)29-28)20-19-30-15-7-8-16-30/h1-5,9-10,23-24H,6-8,11-21H2,(H,29,35)
• InChIKey: UHDJNQXMYXDQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-3-[2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-3-[2-(1-pyrrolidinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.658825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16725375
• LogD (pH = 7.4): 1.9314784
• Log P: 2.964828
• 摩尔折射率: 137.4396 cm^3
• 极化性: 52.83943 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.07
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7