1-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 324173
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1(ncc(c1)CN1CC(N2C(=O)CCC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-16-6-2-3-8-19(16)24-14-17(12-21-24)13-22-10-4-7-18(15-22)23-11-5-9-20(23)25/h2-3,6,8,12,14,18H,4-5,7,9-11,13,15H2,1H3
• InChIKey: VLDBXENNBXLVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}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): 0.29375464
• LogD (pH = 7.4): 1.9920628
• Log P: 2.451989
• 摩尔折射率: 100.4004 cm^3
• 极化性: 38.867313 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: 2.09
• LOG S: -3.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4