5-benzyl-5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 376364
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2(c3ccc(cc3)OC)CCCC2)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C28H33N3O4/c1-35-23-11-9-21(10-12-23)27(15-5-6-16-27)25(33)31-17-13-22(14-18-31)28(24(32)29-26(34)30-28)19-20-7-3-2-4-8-20/h2-4,7-12,22H,5-6,13-19H2,1H3,(H2,29,30,32,34)
• InChIKey: WNQCKGFCPSWPIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-{1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-{[1-(4-methoxyphenyl)cyclopentyl]carbonyl}-4-piperidinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.175492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7662003
• LogD (pH = 7.4): 3.7654905
• Log P: 3.7662098
• 摩尔折射率: 132.3244 cm^3
• 极化性: 51.503777 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.65
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5