2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase编号: 515299
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c23-16(21-11-15-18-6-7-19-15)10-14-17(24)20-8-9-22(14)12-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,19)(H,20,24)(H,21,23)
• InChIKey: OMEOPFHBCDAQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-(1H-imidazol-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.568553
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6892474
• LogD (pH = 7.4): -0.4775046
• Log P: 0.050499883
• 摩尔折射率: 90.7102 cm^3
• 极化性: 35.429523 Å^3
• 极化表面积: 90.12 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: 3
• Log P: -0.17
• LOG S: -2.8
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6