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

• ChemBase编号: 393532
• 分子式: C22H24FN3O
• 平均质量: 365.4438632
• 单一同位素质量: 365.19034062
• SMILES: n1c(onc1CCc1ccccc1)CN1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C22H24FN3O/c23-19-12-10-18(11-13-19)20-8-4-5-15-26(20)16-22-24-21(25-27-22)14-9-17-6-2-1-3-7-17/h1-3,6-7,10-13,20H,4-5,8-9,14-16H2
• InChIKey: UPFKSYLNJVYZGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.355167
• LogD (pH = 7.4): 5.312032
• Log P: 5.3591943
• 摩尔折射率: 105.1323 cm^3
• 极化性: 39.642895 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.5
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6