(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-ol

• ChemBase编号: 547512
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c(nc(o1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C18H20N2O5/c1-10-17(25-11(2)19-10)18(22)20-6-5-13(14(21)8-20)12-3-4-15-16(7-12)24-9-23-15/h3-4,7,13-14,21H,5-6,8-9H2,1-2H3/t13-,14+/m0/s1
• InChIKey: PFIPHDQKXAPNAJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(dimethyl-1,3-oxazole-5-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.467628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28503755
• LogD (pH = 7.4): 0.28503838
• Log P: 0.28503844
• 摩尔折射率: 88.3859 cm^3
• 极化性: 33.925667 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.6
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 2