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

• ChemBase编号: 452918
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(OCc3ccccc3)cc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c27-21-10-14-26(15-11-21)23-12-13-25(17-24(23)28)16-19-6-8-22(9-7-19)29-18-20-4-2-1-3-5-20/h1-9,21,23-24,27-28H,10-18H2/t23-,24-/m1/s1
• InChIKey: FWRMJBKTZHERCZ-DNQXCXABSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1167834
• LogD (pH = 7.4): 0.14935417
• Log P: 2.1360154
• 摩尔折射率: 115.949 cm^3
• 极化性: 45.53292 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.67
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6