2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 776535
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1(nc(cc1C)C)CCNC(=O)CC1N(CC2CCCCC2)CCNC1=O
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCn1nc(cc1C)C
• InChI: InChI=1S/C20H33N5O2/c1-15-12-16(2)25(23-15)11-9-21-19(26)13-18-20(27)22-8-10-24(18)14-17-6-4-3-5-7-17/h12,17-18H,3-11,13-14H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: OTWHOJSEKJXWRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.005201
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2900289
• LogD (pH = 7.4): 0.42887565
• Log P: 0.93184274
• 摩尔折射率: 116.5494 cm^3
• 极化性: 40.78034 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7