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

• ChemBase编号: 329420
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: C1(c2nc(no2)CC2CCN(CC2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-22-10-6-13(7-11-22)12-16-20-17(23-21-16)18(8-9-18)14-2-4-15(19)5-3-14/h2-5,13H,6-12H2,1H3
• InChIKey: QJJZDWJFHLFJPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5644254
• LogD (pH = 7.4): 2.2714884
• Log P: 3.7385628
• 摩尔折射率: 98.7466 cm^3
• 极化性: 33.01886 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.77
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4