4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 834908
• 分子式: C18H19F2N5O
• 平均质量: 359.3731664
• 单一同位素质量: 359.15576669
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1nocc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nc(n(n1)c1ccc(cc1F)F)c1ccon1
• InChI: InChI=1S/C18H19F2N5O/c1-24-7-4-12(5-8-24)10-17-21-18(15-6-9-26-23-15)25(22-17)16-3-2-13(19)11-14(16)20/h2-3,6,9,11-12H,4-5,7-8,10H2,1H3
• InChIKey: ZAPUEMKIFONXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-(2,4-difluorophenyl)-5-(1,2-oxazol-3-yl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-{[1-(2,4-difluorophenyl)-5-isoxazol-3-yl-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4397384
• LogD (pH = 7.4): 2.1300561
• Log P: 3.6480303
• 摩尔折射率: 105.124 cm^3
• 极化性: 35.770645 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.28
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4