(3R,4R)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 413834
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OCCN(C)C)O)CCC(CC1)O
• Canonical SMILES: CN(CCOc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C21H35N3O3/c1-22(2)13-14-27-19-5-3-17(4-6-19)15-23-10-9-20(21(26)16-23)24-11-7-18(25)8-12-24/h3-6,18,20-21,25-26H,7-16H2,1-2H3/t20-,21-/m1/s1
• InChIKey: RRLKEDQAEUQBHN-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-({4-[2-(dimethylamino)ethoxy]phenyl}methyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-{4-[2-(dimethylamino)ethoxy]benzyl}-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.892886
• LogD (pH = 7.4): -2.9427571
• Log P: 0.43018687
• 摩尔折射率: 109.3555 cm^3
• 极化性: 42.98596 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.41
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 6