N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 346894
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1cccc(c1)n1cccn1)C)C
• InChI: InChI=1S/C22H31N5O2/c1-17(2)8-12-26-13-10-23-22(29)20(26)15-21(28)25(3)16-18-6-4-7-19(14-18)27-11-5-9-24-27/h4-7,9,11,14,17,20H,8,10,12-13,15-16H2,1-3H3,(H,23,29)
• InChIKey: WNIFXEIYCAIGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.375633
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07671763
• LogD (pH = 7.4): 1.5552412
• Log P: 1.9019328
• 摩尔折射率: 114.364 cm^3
• 极化性: 44.55611 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -2.82
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7