N-(4-cyclohexylphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 476876
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(N1CC(=O)NCC1)Nc1ccc(cc1)C1CCCCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)Nc1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C17H23N3O2/c21-16-12-20(11-10-18-16)17(22)19-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,18,21)(H,19,22)
• InChIKey: CZAFGWUVXJNNKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-cyclohexylphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(4-cyclohexylphenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(4-cyclohexylphenyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.454665
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1629438
• LogD (pH = 7.4): 2.1629436
• Log P: 2.1629438
• 摩尔折射率: 86.4172 cm^3
• 极化性: 32.59314 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2