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

• ChemBase编号: 499301
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: n1c(c(oc1c1ccc(cc1)F)C)CN1CCC(CC1)CCCOC
• Canonical SMILES: COCCCC1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)F
• InChI: InChI=1S/C20H27FN2O2/c1-15-19(22-20(25-15)17-5-7-18(21)8-6-17)14-23-11-9-16(10-12-23)4-3-13-24-2/h5-8,16H,3-4,9-14H2,1-2H3
• InChIKey: VHQZDOMJPFHGDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97739947
• LogD (pH = 7.4): 2.7494447
• Log P: 3.53801
• 摩尔折射率: 107.8281 cm^3
• 极化性: 37.899055 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -3.87
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6