4-cyclopentyl-N-(5-acetamido-2-methoxyphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 687904
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCC1)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCN(C(=O)C1)C1CCCC1)NC(=O)C
• InChI: InChI=1S/C19H26N4O4/c1-13(24)20-14-7-8-17(27-2)16(11-14)21-19(26)22-9-10-23(18(25)12-22)15-5-3-4-6-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,20,24)(H,21,26)
• InChIKey: RGBWRVOLUMZRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-(5-acetamido-2-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 4-cyclopentyl-N-(5-acetamido-2-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methoxyphenyl]-4-cyclopentyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.681916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70637137
• LogD (pH = 7.4): 0.7063501
• Log P: 0.7063716
• 摩尔折射率: 102.8617 cm^3
• 极化性: 38.281273 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.57
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4