1-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}azetidin-3-yl)piperidine

• ChemBase编号: 600191
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(CC(N2CCCCC2)C1)Cc1oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N2O2/c1-23-18-7-5-16(6-8-18)20-10-9-19(24-20)15-21-13-17(14-21)22-11-3-2-4-12-22/h5-10,17H,2-4,11-15H2,1H3
• InChIKey: GQSWJKXVSNOUSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}azetidin-3-yl)piperidine
• IUPAC传统名: 1-(1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}azetidin-3-yl)piperidine
• 别名: 1-(1-{[5-(4-methoxyphenyl)-2-furyl]methyl}azetidin-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4023813
• LogD (pH = 7.4): 2.1730666
• Log P: 3.1416972
• 摩尔折射率: 96.3308 cm^3
• 极化性: 38.864567 Å^3
• 极化表面积: 28.85 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.91
• 极化表面积: 28.85 Å^2
• 可自由旋转的化学键: 5