2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

• ChemBase编号: 356017
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(CN(C(=O)CC2N(CC3CCCCC3)CCNC2=O)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H33N5O2/c1-14-17(15(2)23-22-14)13-24(3)19(26)11-18-20(27)21-9-10-25(18)12-16-7-5-4-6-8-16/h16,18H,4-13H2,1-3H3,(H,21,27)(H,22,23)
• InChIKey: YJYXUAYEFRVHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.186219
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2626764
• LogD (pH = 7.4): 0.4546242
• Log P: 0.954595
• 摩尔折射率: 106.7537 cm^3
• 极化性: 40.777374 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -1.07
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6