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

• ChemBase编号: 627472
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c1(nc(c(o1)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)c1c(C)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C24H26N2O4/c1-15-5-3-4-6-18(15)24-25-20(16(2)30-24)12-26-10-9-19(21(27)13-26)17-7-8-22-23(11-17)29-14-28-22/h3-8,11,19,21,27H,9-10,12-14H2,1-2H3/t19-,21+/m0/s1
• InChIKey: LOSKLEOWVUATPJ-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.470597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4335264
• LogD (pH = 7.4): 3.1259468
• Log P: 3.5732317
• 摩尔折射率: 123.9174 cm^3
• 极化性: 44.552307 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.2
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 4