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

• ChemBase编号: 396409
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: n1c(noc1CN1C(c2ccc(cc2)F)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c1-26-18-11-7-16(8-12-18)21-23-20(27-24-21)14-25-13-3-2-4-19(25)15-5-9-17(22)10-6-15/h5-12,19H,2-4,13-14H2,1H3
• InChIKey: QNYPUDDEEZKIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3443613
• LogD (pH = 7.4): 4.6553516
• Log P: 4.780093
• 摩尔折射率: 113.0593 cm^3
• 极化性: 39.317963 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.53
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4