2-(5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 361055
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(oc(cc1)CN1CCC(N2C(=O)CCC2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)N1CCCC1=O
• InChI: InChI=1S/C21H23N3O2/c22-14-16-4-1-2-5-19(16)20-8-7-18(26-20)15-23-12-9-17(10-13-23)24-11-3-6-21(24)25/h1-2,4-5,7-8,17H,3,6,9-13,15H2
• InChIKey: PCGAFGAMURGHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.82355195
• LogD (pH = 7.4): 0.9490377
• Log P: 1.8789153
• 摩尔折射率: 100.3445 cm^3
• 极化性: 39.677593 Å^3
• 极化表面积: 60.48 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.68
• 极化表面积: 60.48 Å^2
• 可自由旋转的化学键: 4