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

• ChemBase编号: 674565
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H30N2O2/c1-19-24(18-27-16-6-5-10-23(27)11-7-17-28)26-25(29-19)22-14-12-21(13-15-22)20-8-3-2-4-9-20/h2-4,8-9,12-15,23,28H,5-7,10-11,16-18H2,1H3
• InChIKey: UZFWXETYXGFITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8571343
• LogD (pH = 7.4): 3.6265354
• Log P: 4.6069164
• 摩尔折射率: 127.7899 cm^3
• 极化性: 47.36387 Å^3
• 极化表面积: 49.5 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: 1
• Log P: 4.64
• LOG S: -4.98
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7