2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 685127
• 分子式: C18H25NO6
• 平均质量: 351.3942
• 单一同位素质量: 351.16818753
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25NO6/c1-13-10-19(7-5-18(13,21)6-8-22-2)17(20)11-23-14-3-4-15-16(9-14)25-12-24-15/h3-4,9,13,21H,5-8,10-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: BUXIJYPNZXWYAS-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.401093
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29133695
• LogD (pH = 7.4): 0.2913369
• Log P: 0.29133695
• 摩尔折射率: 89.9275 cm^3
• 极化性: 35.5862 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.54
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 6