1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 824649
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(c(onc1C)C)CCC(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)CCc1c(C)noc1C
• InChI: InChI=1S/C20H24N2O5/c1-12-15(13(2)27-21-12)4-6-20(24)22-8-7-16(17(23)10-22)14-3-5-18-19(9-14)26-11-25-18/h3,5,9,16-17,23H,4,6-8,10-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: RFGIFQOYNVZOFO-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.288868
• LogD (pH = 7.4): 1.2889212
• Log P: 1.288922
• 摩尔折射率: 98.6024 cm^3
• 极化性: 37.782444 Å^3
• 极化表面积: 85.03 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: 1.76
• LOG S: -3.42
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 4