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

• ChemBase编号: 602630
• 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)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H28N4O/c1-16-13-17(2)19(20(14-16)25-10-4-8-22-25)15-23-11-6-18(7-12-23)24-9-3-5-21(24)26/h4,8,10,13-14,18H,3,5-7,9,11-12,15H2,1-2H3
• InChIKey: XBUGGKULSKCXLR-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-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]piperidin-4-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): -0.6186087
• LogD (pH = 7.4): 1.0330639
• Log P: 2.5080073
• 摩尔折射率: 105.6624 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: 2.44
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4