3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase编号: 757925
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1coc2c(c1=O)cccc2
• InChI: InChI=1S/C22H21NO5/c24-18-11-23(10-15-12-26-19-4-2-1-3-17(19)22(15)25)8-7-16(18)14-5-6-20-21(9-14)28-13-27-20/h1-6,9,12,16,18,24H,7-8,10-11,13H2/t16-,18+/m0/s1
• InChIKey: QYESKVVNMNEWJF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC传统名: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}chromen-4-one
• 别名: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.470682
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7639952
• LogD (pH = 7.4): 2.2066712
• Log P: 2.3904793
• 摩尔折射率: 102.9837 cm^3
• 极化性: 40.062363 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: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 3