3-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile

• ChemBase编号: 497844
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N2CCC(c3cc(C#N)ccc3)CC2)cc1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H23N3O2/c24-16-17-3-1-4-20(15-17)18-10-13-25(14-11-18)23(28)19-6-8-21(9-7-19)26-12-2-5-22(26)27/h1,3-4,6-9,15,18H,2,5,10-14H2
• InChIKey: PPNAFLKEFNJRKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile
• IUPAC传统名: 3-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile
• 别名: 3-{1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidin-4-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7273028
• LogD (pH = 7.4): 2.727303
• Log P: 2.727303
• 摩尔折射率: 108.3112 cm^3
• 极化性: 40.892357 Å^3
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.81
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3