N-[1-(2-methylpropyl)cyclopropyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 353006
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(NC(=O)CC2C(=O)NCCN2CCc2ccccc2)(CC1)CC(C)C
• Canonical SMILES: CC(CC1(CC1)NC(=O)CC1N(CCc2ccccc2)CCNC1=O)C
• InChI: InChI=1S/C21H31N3O2/c1-16(2)15-21(9-10-21)23-19(25)14-18-20(26)22-11-13-24(18)12-8-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: BBADUWBJTCXLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methylpropyl)cyclopropyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[1-(2-methylpropyl)cyclopropyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-(1-isobutylcyclopropyl)-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.48952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0140923
• LogD (pH = 7.4): 2.1855936
• Log P: 2.2704327
• 摩尔折射率: 102.9614 cm^3
• 极化性: 40.360374 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8