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

• ChemBase编号: 711266
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2ccc(C#N)cc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H25N3O/c20-14-16-6-8-17(9-7-16)15-22-11-2-1-4-18(22)10-13-21-12-3-5-19(21)23/h6-9,18H,1-5,10-13,15H2
• InChIKey: GOKXIJPBWSJYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 4-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 4-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.77682877
• LogD (pH = 7.4): 0.9422605
• Log P: 2.2133734
• 摩尔折射率: 92.1855 cm^3
• 极化性: 35.53437 Å^3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.3
• 极化表面积: 47.34 Å^2
• 可自由旋转的化学键: 5