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

• ChemBase编号: 709509
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: N1(C(=O)COc2cnccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)COc1cccnc1
• InChI: InChI=1S/C19H20N2O5/c22-16-10-21(19(23)11-24-14-2-1-6-20-9-14)7-5-15(16)13-3-4-17-18(8-13)26-12-25-17/h1-4,6,8-9,15-16,22H,5,7,10-12H2/t15-,16+/m0/s1
• InChIKey: AVDILBSQBBJQBA-JKSUJKDBSA-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-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(pyridin-3-yloxy)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.464726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.54810786
• LogD (pH = 7.4): 0.61285937
• Log P: 0.61376774
• 摩尔折射率: 91.9015 cm^3
• 极化性: 36.198456 Å^3
• 极化表面积: 81.12 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: 1.41
• LOG S: -3.0
• 极化表面积: 81.12 Å^2
• 可自由旋转的化学键: 4