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

• ChemBase编号: 704347
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)C(CCc1ccccc1)O
• InChI: InChI=1S/C26H32N2O2/c1-19-7-6-10-23(17-19)26-27-24(20(2)30-26)18-28-15-13-22(14-16-28)25(29)12-11-21-8-4-3-5-9-21/h3-10,17,22,25,29H,11-16,18H2,1-2H3
• InChIKey: CKGBVOWEMVKNOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.725693
• LogD (pH = 7.4): 4.4489264
• Log P: 4.971889
• 摩尔折射率: 132.2615 cm^3
• 极化性: 47.65391 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: 4.45
• LOG S: -6.15
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7