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

• ChemBase编号: 378399
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: N1(C(=O)Cc2onc(c2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C18H20N2O5/c1-11-6-13(25-19-11)8-18(22)20-5-4-14(15(21)9-20)12-2-3-16-17(7-12)24-10-23-16/h2-3,6-7,14-15,21H,4-5,8-10H2,1H3/t14-,15+/m0/s1
• InChIKey: RYFJSBJRFQFWHM-LSDHHAIUSA-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]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylisoxazol-5-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5647883
• LogD (pH = 7.4): 0.564793
• Log P: 0.5647931
• 摩尔折射率: 88.7292 cm^3
• 极化性: 34.195076 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.17
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 3