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

• ChemBase编号: 565082
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1ncc[nH]1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(2)9-20-7-6-18-15(22)12(20)8-14(21)19(3)10-13-16-4-5-17-13/h4-5,11-12H,6-10H2,1-3H3,(H,16,17)(H,18,22)
• InChIKey: UTCSYZOBWPXFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0281916
• LogD (pH = 7.4): -0.93373865
• Log P: -0.59580415
• 摩尔折射率: 83.6061 cm^3
• 极化性: 32.478237 Å^3
• 极化表面积: 81.33 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: 2
• Log P: -1.43
• LOG S: -1.53
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6