1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 824357
• 分子式: C19H18N2O5
• 平均质量: 354.35662
• 单一同位素质量: 354.12157169
• SMILES: N1(C(=O)C(=O)c2cnccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C19H18N2O5/c22-15-10-21(19(24)18(23)13-2-1-6-20-9-13)7-5-14(15)12-3-4-16-17(8-12)26-11-25-16/h1-4,6,8-9,14-15,22H,5,7,10-11H2/t14-,15+/m0/s1
• InChIKey: JSCJZHRZTAJJLA-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-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 14.467569
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8073039
• LogD (pH = 7.4): 0.8106544
• Log P: 0.8106974
• 摩尔折射率: 91.5514 cm^3
• 极化性: 35.578087 Å^3
• 极化表面积: 88.96 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: 0.62
• LOG S: -2.31
• 极化表面积: 88.96 Å^2
• 可自由旋转的化学键: 3