N-(3-cyclopentaneamidophenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 634777
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C17H22N4O3/c22-15-11-21(9-8-18-15)17(24)20-14-7-3-6-13(10-14)19-16(23)12-4-1-2-5-12/h3,6-7,10,12H,1-2,4-5,8-9,11H2,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: OHFQIWGHECHQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentaneamidophenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-cyclopentaneamidophenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-{3-[(cyclopentylcarbonyl)amino]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.936383
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9545985
• LogD (pH = 7.4): 0.95459735
• Log P: 0.95459855
• 摩尔折射率: 91.6898 cm^3
• 极化性: 33.9059 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.3
• LOG S: -2.66
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 3