(3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 502998
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: N1(C(=O)c2ccc(c3ocnc3)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc(cc1)c1cnco1
• InChI: InChI=1S/C17H20N2O3/c1-12-10-19(8-7-17(12,2)21)16(20)14-5-3-13(4-6-14)15-9-18-11-22-15/h3-6,9,11-12,21H,7-8,10H2,1-2H3/t12-,17+/m1/s1
• InChIKey: LULUZHFDLZHWBX-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-[4-(1,3-oxazol-5-yl)benzoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8583103
• LogD (pH = 7.4): 0.8583158
• Log P: 0.85831594
• 摩尔折射率: 83.4318 cm^3
• 极化性: 32.873096 Å^3
• 极化表面积: 66.57 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.88
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 2