3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 449394
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2cc(C#N)ccc2)C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H25N3O/c20-14-16-5-3-6-17(13-16)15-22-10-2-1-7-18(22)9-12-21-11-4-8-19(21)23/h3,5-6,13,18H,1-2,4,7-12,15H2
• InChIKey: METLXELXSDNPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({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): -0.70684713
• LogD (pH = 7.4): 1.0338967
• Log P: 2.2133734
• 摩尔折射率: 92.1855 cm^3
• 极化性: 35.534424 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