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

• ChemBase编号: 659514
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)CCC1)C1CCN(Cc2c(cc(n3nccc3)cc2)C)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C20H26N4O/c1-16-14-19(24-11-3-9-21-24)6-5-17(16)15-22-12-7-18(8-13-22)23-10-2-4-20(23)25/h3,5-6,9,11,14,18H,2,4,7-8,10,12-13,15H2,1H3
• InChIKey: RZBNZMYDZCGKBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[2-methyl-4-(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): -1.0736356
• LogD (pH = 7.4): 0.6118975
• Log P: 1.9945859
• 摩尔折射率: 100.6212 cm^3
• 极化性: 38.86724 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: 1.98
• LOG S: -3.36
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4