2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 727683
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C(=O)C)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C21H34N4O2/c1-15-21(17(3)26)16(2)25(23-15)14-20(27)22-19-10-7-11-24(13-19)12-18-8-5-4-6-9-18/h18-19H,4-14H2,1-3H3,(H,22,27)
• InChIKey: FFARCHCYLZUOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[1-(cyclohexylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(cyclohexylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.989856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1329315
• LogD (pH = 7.4): 0.6095972
• Log P: 1.782894
• 摩尔折射率: 118.8842 cm^3
• 极化性: 41.463432 Å^3
• 极化表面积: 67.23 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6