4-(4-fluorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 500525
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1c(onc1CCC)CN1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O/c1-2-3-16-19-17(22-20-16)12-21-10-8-14(9-11-21)13-4-6-15(18)7-5-13/h4-8H,2-3,9-12H2,1H3
• InChIKey: SRSXAVUPEIIAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8906517
• LogD (pH = 7.4): 3.8806603
• Log P: 3.9322984
• 摩尔折射率: 86.0941 cm^3
• 极化性: 31.811047 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.41
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3