2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase编号: 762721
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C1CC1)C1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC1)Cc1nccn1C)CC1CCCCC1
• InChI: InChI=1S/C21H33N5O2/c1-24-11-9-22-19(24)15-26(17-7-8-17)20(27)13-18-21(28)23-10-12-25(18)14-16-5-3-2-4-6-16/h9,11,16-18H,2-8,10,12-15H2,1H3,(H,23,28)
• InChIKey: FWXXKYQOBFYJIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.24537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5961086
• LogD (pH = 7.4): 0.5177991
• Log P: 0.9634166
• 摩尔折射率: 107.7148 cm^3
• 极化性: 41.976723 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7