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

• ChemBase编号: 718957
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O2/c1-5-8-23(13-16-19-6-9-21(16)4)17(24)11-15-18(25)20-7-10-22(15)12-14(2)3/h6,9,14-15H,5,7-8,10-13H2,1-4H3,(H,20,25)
• InChIKey: HGICWWAJPMMCSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.306975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7600248
• LogD (pH = 7.4): 0.22320603
• Log P: 0.50720227
• 摩尔折射率: 97.7754 cm^3
• 极化性: 37.909042 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: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.96
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8