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

• ChemBase编号: 680447
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(=O)CN2CCOCC2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CN1CCOCC1
• InChI: InChI=1S/C18H24N2O5/c21-15-10-20(18(22)11-19-5-7-23-8-6-19)4-3-14(15)13-1-2-16-17(9-13)25-12-24-16/h1-2,9,14-15,21H,3-8,10-12H2/t14-,15+/m0/s1
• InChIKey: JDLHVKFAFUBMIY-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-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(morpholin-4-yl)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(morpholin-4-ylacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33091894
• LogD (pH = 7.4): -0.018342515
• Log P: -0.012465369
• 摩尔折射率: 90.5998 cm^3
• 极化性: 35.6858 Å^3
• 极化表面积: 71.47 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: 0.68
• LOG S: -2.32
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3