5-methyl-5-phenyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-one

• ChemBase编号: 760495
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1cc(no1)c1cnccc1
• Canonical SMILES: O=C1CCC(CN1Cc1onc(c1)c1cccnc1)(C)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-21(17-7-3-2-4-8-17)10-9-20(25)24(15-21)14-18-12-19(23-26-18)16-6-5-11-22-13-16/h2-8,11-13H,9-10,14-15H2,1H3
• InChIKey: QJKDCJHAMWBGGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-[(3-pyridin-3-ylisoxazol-5-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7738214
• LogD (pH = 7.4): 2.7896297
• Log P: 2.789836
• 摩尔折射率: 99.2597 cm^3
• 极化性: 39.338787 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.14
• LOG S: -4.28
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4