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

• ChemBase编号: 788656
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2ccc(CC(C)C)cc2)O)CCC(CC1)O
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O)C
• InChI: InChI=1S/C21H34N2O2/c1-16(2)13-17-3-5-18(6-4-17)14-22-10-9-20(21(25)15-22)23-11-7-19(24)8-12-23/h3-6,16,19-21,24-25H,7-15H2,1-2H3/t20-,21-/m1/s1
• InChIKey: UVPLQNIUDMFGNU-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2757673
• LogD (pH = 7.4): 0.19440156
• Log P: 2.2587914
• 摩尔折射率: 103.665 cm^3
• 极化性: 40.71726 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -2.73
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4