(3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 669728
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: c1(c(c(ccn1)OC)OC)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nccc(c1OC)OC
• InChI: InChI=1S/C14H22N2O4/c1-19-13-3-5-15-11(14(13)20-2)7-16-6-4-10(9-17)12(18)8-16/h3,5,10,12,17-18H,4,6-9H2,1-2H3/t10-,12+/m1/s1
• InChIKey: JOVQBSNSYZPQOS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3,4-dimethoxypyridin-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451132
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6567122
• LogD (pH = 7.4): -0.82559466
• Log P: -0.791587
• 摩尔折射率: 74.653 cm^3
• 极化性: 29.421661 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.42
• LOG S: 0.11
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 5