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

• ChemBase编号: 770985
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: N1(C(=O)COc2c(O)cccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)COc1ccccc1O
• InChI: InChI=1S/C20H21NO6/c22-15-3-1-2-4-17(15)25-11-20(24)21-8-7-14(16(23)10-21)13-5-6-18-19(9-13)27-12-26-18/h1-6,9,14,16,22-23H,7-8,10-12H2/t14-,16+/m0/s1
• InChIKey: UCSWLECAIKNWDA-GOEBONIOSA-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-(2-hydroxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(2-hydroxyphenoxy)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.925727
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5278586
• LogD (pH = 7.4): 1.526591
• Log P: 1.5278748
• 摩尔折射率: 96.0393 cm^3
• 极化性: 37.704964 Å^3
• 极化表面积: 88.46 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: 2
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 88.46 Å^2
• 可自由旋转的化学键: 4