(3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 658627
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1([C@H]2[C@@H](CN(Cc3c(ccc(c3)OC)O)CC2)O)CCC(CC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)O
• InChI: InChI=1S/C18H28N2O4/c1-24-15-2-3-17(22)13(10-15)11-19-7-6-16(18(23)12-19)20-8-4-14(21)5-9-20/h2-3,10,14,16,18,21-23H,4-9,11-12H2,1H3/t16-,18-/m1/s1
• InChIKey: KFPMXNJUGUGVBI-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-hydroxy-5-methoxyphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(2-hydroxy-5-methoxybenzyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• 摩尔折射率: 93.3173 cm^3
• 极化性: 36.54406 Å^3
• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.852022
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.4800196
• LogD (pH = 7.4): -1.9305687
• Log P: -0.6783155

Provided by Chembridge

• 极化表面积: 76.4 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 3
• Log P: 0.06
• LOG S: -0.68