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

• ChemBase编号: 406305
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: n1c(onc1CCC)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O/c1-2-5-17-20-18(23-21-17)13-22-10-8-14(9-11-22)12-15-6-3-4-7-16(15)19/h3-4,6-7,14H,2,5,8-13H2,1H3
• InChIKey: RZLDGFNZUVDQQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-(2-fluorobenzyl)-1-[(3-propyl-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): 2.7316732
• LogD (pH = 7.4): 4.1370716
• Log P: 4.300813
• 摩尔折射率: 89.9991 cm^3
• 极化性: 33.749138 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: 3.93
• LOG S: -3.54
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4