(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 764719
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-22(15-25-14-6-5-9-21(25)16-26)24-23(27-17)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-4,7-8,10-13,21,26H,5-6,9,14-16H2,1H3
• InChIKey: PNJICVHJGOOWOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7038789
• LogD (pH = 7.4): 3.445405
• Log P: 4.029594
• 摩尔折射率: 118.2799 cm^3
• 极化性: 43.670326 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 4.42
• LOG S: -4.41
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 5