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

• ChemBase编号: 542547
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c3occc3)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H28N2O3/c24-18-6-10-23(11-7-18)19-8-9-22(15-20(19)25)14-16-3-1-4-17(13-16)21-5-2-12-26-21/h1-5,12-13,18-20,24-25H,6-11,14-15H2/t19-,20-/m1/s1
• InChIKey: WHQXCWIQZHJQKT-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.17787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1415758
• LogD (pH = 7.4): -0.73487705
• Log P: 1.2766856
• 摩尔折射率: 102.4003 cm^3
• 极化性: 41.244377 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.18
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 4