(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol

• ChemBase编号: 404289
• 分子式: C21H38N2O2
• 平均质量: 350.53862
• 单一同位素质量: 350.29332847
• SMILES: C1(=C(CCCC1(C)C)C)CCN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C21H38N2O2/c1-16-5-4-10-21(2,3)18(16)8-11-22-12-9-19(20(25)15-22)23-13-6-17(24)7-14-23/h17,19-20,24-25H,4-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: NRYDUQOCLLSVKU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)ethyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.1786375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4750652
• LogD (pH = 7.4): -0.8537202
• Log P: 1.7504867
• 摩尔折射率: 104.8393 cm^3
• 极化性: 41.278877 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -2.29
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 4