(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 707037
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cc(c(cc1)O)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C20H23NO4/c1-13-8-14(2-4-17(13)22)10-21-7-6-16(18(23)11-21)15-3-5-19-20(9-15)25-12-24-19/h2-5,8-9,16,18,22-23H,6-7,10-12H2,1H3/t16-,18+/m0/s1
• InChIKey: ZQKBIAGUXZSSIM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylbenzyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 9.871464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13449664
• LogD (pH = 7.4): 1.8815033
• Log P: 2.842528
• 摩尔折射率: 95.4598 cm^3
• 极化性: 37.13854 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 2.22
• LOG S: -2.0
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 3