N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 668433
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(C(=O)NC2CCN(Cc3cc(cc(c3)F)F)CC2)ncoc1C
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2ncoc2C)cc(c1)F
• InChI: InChI=1S/C17H19F2N3O2/c1-11-16(20-10-24-11)17(23)21-15-2-4-22(5-3-15)9-12-6-13(18)8-14(19)7-12/h6-8,10,15H,2-5,9H2,1H3,(H,21,23)
• InChIKey: JFHBMRAFXFIXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-5-methyl-1,3-oxazole-4-carboxamide
• 别名: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-5-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.370741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.030754302
• LogD (pH = 7.4): 1.4435309
• Log P: 1.6115483
• 摩尔折射率: 86.0167 cm^3
• 极化性: 31.802452 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.42
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 4