1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-(methoxymethyl)piperidine

• ChemBase编号: 611143
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: c1(nc(c(o1)C)CN1C(COC)CCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N2O2/c1-12-17(10-22-8-4-3-5-14(22)11-23-2)21-18(24-12)15-7-6-13(19)9-16(15)20/h6-7,9,14H,3-5,8,10-11H2,1-2H3
• InChIKey: UHXPCWDWFOSRKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0260246
• LogD (pH = 7.4): 2.758657
• Log P: 3.310899
• 摩尔折射率: 98.3277 cm^3
• 极化性: 33.927692 Å^3
• 极化表面积: 38.5 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: 3.46
• LOG S: -3.14
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4