2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile

• ChemBase编号: 593558
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: N1(CC(N2CCOCC2)C1)Cc1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C15H19N3O/c16-9-13-3-1-2-4-14(13)10-17-11-15(12-17)18-5-7-19-8-6-18/h1-4,15H,5-8,10-12H2
• InChIKey: VTNIWEKMZNYOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}benzonitrile
• 别名: 2-[(3-morpholin-4-ylazetidin-1-yl)methyl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2950282
• LogD (pH = 7.4): 1.3902622
• Log P: 1.4591249
• 摩尔折射率: 75.1171 cm^3
• 极化性: 29.177557 Å^3
• 极化表面积: 39.5 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: 4
• 质子供体: 0
• Log P: -0.37
• LOG S: -0.02
• 极化表面积: 39.5 Å^2
• 可自由旋转的化学键: 3