4-[2-({3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]benzonitrile

• ChemBase编号: 330914
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(CN2CC(CN3C(=O)CCC3)CCC2)ccc1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1cccc1CN1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C22H26N4O/c23-14-18-7-9-20(10-8-18)26-13-2-5-21(26)17-24-11-1-4-19(15-24)16-25-12-3-6-22(25)27/h2,5,7-10,13,19H,1,3-4,6,11-12,15-17H2
• InChIKey: VDCIZYSFHLYYLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28829706
• LogD (pH = 7.4): 1.4516048
• Log P: 2.6351194
• 摩尔折射率: 117.289 cm^3
• 极化性: 41.684025 Å^3
• 极化表面积: 52.27 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: 2.16
• LOG S: -3.95
• 极化表面积: 52.27 Å^2
• 可自由旋转的化学键: 5