2-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 597177
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(oc(cc1)CN1CC(N2C(C)CCCC2)C1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C21H25N3O/c1-16-6-4-5-11-24(16)18-13-23(14-18)15-19-9-10-21(25-19)20-8-3-2-7-17(20)12-22/h2-3,7-10,16,18H,4-6,11,13-15H2,1H3
• InChIKey: VNLFNYSRVCYDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]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): 0.6481841
• LogD (pH = 7.4): 2.3885028
• Log P: 3.5720396
• 摩尔折射率: 100.008 cm^3
• 极化性: 40.038006 Å^3
• 极化表面积: 43.41 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: 2.67
• LOG S: -3.18
• 极化表面积: 43.41 Å^2
• 可自由旋转的化学键: 4