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

• ChemBase编号: 637344
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: n1c(onc1CCOC)CN1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C17H22FN3O2/c1-22-10-8-16-19-17(23-20-16)12-21-9-3-2-7-15(21)13-5-4-6-14(18)11-13/h4-6,11,15H,2-3,7-10,12H2,1H3
• InChIKey: XCRJLBJAJSTUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-(3-fluorophenyl)-1-{[3-(2-methoxyethyl)-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): 2.1101172
• LogD (pH = 7.4): 3.0491393
• Log P: 3.0940485
• 摩尔折射率: 86.9622 cm^3
• 极化性: 32.700798 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6