{[4-(furan-2-yl)phenyl]methyl}(methyl)(piperidin-3-ylmethyl)amine

• ChemBase编号: 714901
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c1(occc1)c1ccc(CN(CC2CNCCC2)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1ccco1)CC1CCCNC1
• InChI: InChI=1S/C18H24N2O/c1-20(14-16-4-2-10-19-12-16)13-15-6-8-17(9-7-15)18-5-3-11-21-18/h3,5-9,11,16,19H,2,4,10,12-14H2,1H3
• InChIKey: QVIOAPXMCFYKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(furan-2-yl)phenyl]methyl}(methyl)(piperidin-3-ylmethyl)amine
• IUPAC传统名: {[4-(furan-2-yl)phenyl]methyl}(methyl)(piperidin-3-ylmethyl)amine
• 别名: 1-[4-(2-furyl)phenyl]-N-methyl-N-(piperidin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.7988427
• LogD (pH = 7.4): -0.6632083
• Log P: 2.7680302
• 摩尔折射率: 87.0034 cm^3
• 极化性: 35.282234 Å^3
• 极化表面积: 28.41 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: 1
• Log P: 3.48
• LOG S: -3.24
• 极化表面积: 28.41 Å^2
• 可自由旋转的化学键: 5