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

• ChemBase编号: 848430
• 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)CN1CCC(CC1)COC)c1c(cc(cc1)F)F
• Canonical SMILES: COCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C18H22F2N2O2/c1-12-17(10-22-7-5-13(6-8-22)11-23-2)21-18(24-12)15-4-3-14(19)9-16(15)20/h3-4,9,13H,5-8,10-11H2,1-2H3
• InChIKey: KSFJQWMGGQGTQS-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}-4-(methoxymethyl)piperidine
• IUPAC传统名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(methoxymethyl)piperidine
• 别名: 1-{[2-(2,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53026915
• LogD (pH = 7.4): 2.2745116
• Log P: 2.869528
• 摩尔折射率: 98.7655 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: 2.58
• LOG S: -3.63
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4