4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 605516
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-27-19-9-7-18(8-10-19)25-12-11-24(15-20(25)26)14-17-13-22-23-21(17)16-5-3-2-4-6-16/h7-10,13,16H,2-6,11-12,14-15H2,1H3,(H,22,23)
• InChIKey: XBXQIOOXSCKRBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5763562
• LogD (pH = 7.4): 2.9045556
• Log P: 2.910854
• 摩尔折射率: 106.0538 cm^3
• 极化性: 40.6846 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.782491

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5