(3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 408418
• 分子式: C20H27ClN2O3
• 平均质量: 378.89298
• 单一同位素质量: 378.17102041
• SMILES: N1([C@H]2[C@@H](CN(CC3=Cc4c(OC3)ccc(c4)Cl)CC2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C20H27ClN2O3/c21-16-1-2-20-15(10-16)9-14(13-26-20)11-22-6-5-18(19(25)12-22)23-7-3-17(24)4-8-23/h1-2,9-10,17-19,24-25H,3-8,11-13H2/t18-,19-/m1/s1
• InChIKey: KVOLWRPFFKYVDF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(6-chloro-2H-chromen-3-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.177875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8589714
• LogD (pH = 7.4): -0.8383493
• Log P: 1.1066699
• 摩尔折射率: 104.2552 cm^3
• 极化性: 40.5881 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.21
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3