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

• ChemBase编号: 395701
• 分子式: C29H36N4O3
• 平均质量: 488.62114
• 单一同位素质量: 488.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C)cccc2)CC1)Cc1ccccc1)CCN1CCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCCC1)(Cc1ccccc1)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C29H36N4O3/c1-22-9-5-6-12-25(22)26(34)32-17-13-24(14-18-32)29(21-23-10-3-2-4-11-23)27(35)33(28(36)30-29)20-19-31-15-7-8-16-31/h2-6,9-12,24H,7-8,13-21H2,1H3,(H,30,36)
• InChIKey: MSJRLVDYDSYBHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78327036
• LogD (pH = 7.4): 2.547483
• Log P: 3.5808432
• 摩尔折射率: 140.8325 cm^3
• 极化性: 53.900562 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: 2.49
• LOG S: -4.91
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7