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

• ChemBase编号: 505582
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-18-23(17-26-15-6-5-9-22(26)14-16-27)25-24(28-18)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-13,22,27H,5-6,9,14-17H2,1H3
• InChIKey: JNHGXBROXXZMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4817476
• LogD (pH = 7.4): 3.2555628
• Log P: 4.089554
• 摩尔折射率: 123.1453 cm^3
• 极化性: 45.517086 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -4.58
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 6