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

• ChemBase编号: 709658
• 分子式: C17H23NO5
• 平均质量: 321.36822
• 单一同位素质量: 321.15762284
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: COC(C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C17H23NO5/c1-17(2,21-3)16(20)18-7-6-12(13(19)9-18)11-4-5-14-15(8-11)23-10-22-14/h4-5,8,12-13,19H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: JWYVRNQEWFKKRY-QWHCGFSZSA-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2-methoxy-2-methylpropanoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1419451
• LogD (pH = 7.4): 1.1419451
• Log P: 1.1419451
• 摩尔折射率: 83.7569 cm^3
• 极化性: 33.040295 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.65
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 3