4,4-difluoro-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase编号: 586477
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: n1c(oc(c1CN1CCC(CC1)(F)F)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1oc(c(n1)CN1CCC(CC1)(F)F)C
• InChI: InChI=1S/C18H20F2N2O4/c1-11-13(9-22-5-3-18(19,20)4-6-22)21-17(26-11)12-7-14(23-2)16-15(8-12)24-10-25-16/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: FGPXGVHVQCXYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 4,4-difluoro-1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 4,4-difluoro-1-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1889254
• LogD (pH = 7.4): 2.5522904
• Log P: 2.6976237
• 摩尔折射率: 98.8719 cm^3
• 极化性: 34.70474 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.57
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 4