(3R,4R)-1-(cyclohexylmethyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 820273
• 分子式: C17H32N2O2
• 平均质量: 296.44818
• 单一同位素质量: 296.24637827
• SMILES: N1([C@H]2[C@@H](CN(CC2)CC2CCCCC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CC1CCCCC1
• InChI: InChI=1S/C17H32N2O2/c20-15-6-10-19(11-7-15)16-8-9-18(13-17(16)21)12-14-4-2-1-3-5-14/h14-17,20-21H,1-13H2/t16-,17-/m1/s1
• InChIKey: KYTYTHNZXUUJNZ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(cyclohexylmethyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(cyclohexylmethyl)-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-(cyclohexylmethyl)-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.178807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3003902
• LogD (pH = 7.4): -1.8169249
• Log P: 0.9590238
• 摩尔折射率: 86.0056 cm^3
• 极化性: 34.145294 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.36
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3