1-cyclopentyl-4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 529090
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)CN(Cc2c(n3nccc3)c(cc(c2)C)C)CC1)C1CCCC1
• Canonical SMILES: Cc1cc(CN2CCN(C(=O)C2)C2CCCC2)c(c(c1)C)n1cccn1
• InChI: InChI=1S/C21H28N4O/c1-16-12-17(2)21(25-9-5-8-22-25)18(13-16)14-23-10-11-24(20(26)15-23)19-6-3-4-7-19/h5,8-9,12-13,19H,3-4,6-7,10-11,14-15H2,1-2H3
• InChIKey: BLKBMGDSEJAOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-{[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-2-one
• 别名: 1-cyclopentyl-4-[3,5-dimethyl-2-(1H-pyrazol-1-yl)benzyl]piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.176668
• LogD (pH = 7.4): 3.2618701
• Log P: 3.3288736
• 摩尔折射率: 105.1892 cm^3
• 极化性: 40.632027 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.46
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4