1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 548138
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(noc1CN1CC(N2C(=O)CCC2)CCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H24N4O2/c1-14-6-2-3-8-16(14)19-20-17(25-21-19)13-22-10-4-7-15(12-22)23-11-5-9-18(23)24/h2-3,6,8,15H,4-5,7,9-13H2,1H3
• InChIKey: VTVYUVIHVPMICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3083801
• LogD (pH = 7.4): 2.5694788
• Log P: 2.6779282
• 摩尔折射率: 107.3929 cm^3
• 极化性: 37.17028 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.31
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4