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

• ChemBase编号: 439015
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1c(onc1CC1CC1)CN1CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H24FN3O/c20-17-5-3-14(4-6-17)11-16-7-9-23(10-8-16)13-19-21-18(22-24-19)12-15-1-2-15/h3-6,15-16H,1-2,7-13H2
• InChIKey: KORFTSXEJLEOHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.456589
• LogD (pH = 7.4): 3.9345386
• Log P: 4.1383095
• 摩尔折射率: 92.7455 cm^3
• 极化性: 34.862488 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.94
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6