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

• ChemBase编号: 345926
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C1CC1)C1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CC1)Cc1nccn1C)CC(C)(C)C
• InChI: InChI=1S/C19H31N5O2/c1-19(2,3)13-23-10-8-21-18(26)15(23)11-17(25)24(14-5-6-14)12-16-20-7-9-22(16)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H,21,26)
• InChIKey: IABIAMNZALPJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.255198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5859724
• LogD (pH = 7.4): 0.27514654
• Log P: 0.4714373
• 摩尔折射率: 100.1121 cm^3
• 极化性: 39.02396 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: -0.47
• LOG S: -2.74
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7