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

• ChemBase编号: 374900
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CCc2cnccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H22N2O4/c23-17-12-22(20(24)6-3-14-2-1-8-21-11-14)9-7-16(17)15-4-5-18-19(10-15)26-13-25-18/h1-2,4-5,8,10-11,16-17,23H,3,6-7,9,12-13H2/t16-,17+/m0/s1
• InChIKey: BMOGZELUFDZXSX-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(3-pyridin-3-ylpropanoyl)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): 1.2838609
• LogD (pH = 7.4): 1.3744504
• Log P: 1.3757726
• 摩尔折射率: 95.2623 cm^3
• 极化性: 37.329037 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.19
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 4