N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 371088
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1C(=O)NCCN1CCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C22H31N5O2/c1-17(2)27(16-20-23-10-13-25(20)3)21(28)15-19-22(29)24-11-14-26(19)12-9-18-7-5-4-6-8-18/h4-8,10,13,17,19H,9,11-12,14-16H2,1-3H3,(H,24,29)
• InChIKey: CFSPWAKAHGGMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.285366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.58843064
• LogD (pH = 7.4): 1.0581777
• Log P: 1.170086
• 摩尔折射率: 113.2936 cm^3
• 极化性: 43.73337 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: 2.06
• LOG S: -2.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7