2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide

• ChemBase编号: 417775
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C1(NC(=O)CC2N(CC3CCCCC3)CCNC2=O)(CC1)c1ccccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C22H31N3O2/c26-20(24-22(11-12-22)18-9-5-2-6-10-18)15-19-21(27)23-13-14-25(19)16-17-7-3-1-4-8-17/h2,5-6,9-10,17,19H,1,3-4,7-8,11-16H2,(H,23,27)(H,24,26)
• InChIKey: XDBPDLVKDWNUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4014279
• LogD (pH = 7.4): 2.0746987
• Log P: 2.4851367
• 摩尔折射率: 105.5292 cm^3
• 极化性: 41.546616 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 4.08
• LOG S: -2.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6