1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 320130
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C21H28N4O/c1-16-12-17(2)19(20(13-16)25-11-5-8-22-25)15-23-9-3-6-18(14-23)24-10-4-7-21(24)26/h5,8,11-13,18H,3-4,6-7,9-10,14-15H2,1-2H3
• InChIKey: CXGROMRQVIJZIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.066464745
• LogD (pH = 7.4): 1.6361287
• Log P: 2.9654102
• 摩尔折射率: 105.4416 cm^3
• 极化性: 40.634064 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: 2.55
• LOG S: -3.95
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4