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

• ChemBase编号: 457230
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: n1c(noc1C)C1CN(Cc2oc(cc2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-21-20(22-26-14)16-4-3-11-23(12-16)13-18-9-10-19(25-18)15-5-7-17(24-2)8-6-15/h5-10,16H,3-4,11-13H2,1-2H3
• InChIKey: WCCYHVLHZONAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5439063
• LogD (pH = 7.4): 2.3345978
• Log P: 3.2016993
• 摩尔折射率: 99.7919 cm^3
• 极化性: 38.885963 Å^3
• 极化表面积: 64.53 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.14
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 5