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

• ChemBase编号: 857734
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1n(ccn1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccn1C)C)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-24-13-10-22-19(24)16-25(2)20(27)15-18-21(28)23-11-14-26(18)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,10,13,18H,6,9,11-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: AXEANIWNYARPGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.214047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2351904
• LogD (pH = 7.4): 0.63971305
• Log P: 0.84127176
• 摩尔折射率: 108.7272 cm^3
• 极化性: 41.893806 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: 1.6
• LOG S: -2.05
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8