1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 688957
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: c1(oc(cc1)C)c1ccc(CN2CCC(C#N)CC2)cc1
• Canonical SMILES: N#CC1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C18H20N2O/c1-14-2-7-18(21-14)17-5-3-16(4-6-17)13-20-10-8-15(12-19)9-11-20/h2-7,15H,8-11,13H2,1H3
• InChIKey: WFBGRBZNIQWYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperidine-4-carbonitrile
• 别名: 1-[4-(5-methyl-2-furyl)benzyl]piperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30797777
• LogD (pH = 7.4): 2.0820951
• Log P: 2.9527354
• 摩尔折射率: 84.6387 cm^3
• 极化性: 33.478146 Å^3
• 极化表面积: 40.17 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.16
• 极化表面积: 40.17 Å^2
• 可自由旋转的化学键: 3