(3R,4R)-1-[(3-chlorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 662987
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(Cl)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H25ClN2O2/c18-14-3-1-2-13(10-14)11-19-7-6-16(17(22)12-19)20-8-4-15(21)5-9-20/h1-3,10,15-17,21-22H,4-9,11-12H2/t16-,17-/m1/s1
• InChIKey: CHOHBMIYAIQCEZ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6978912
• LogD (pH = 7.4): -0.74005985
• Log P: 1.1732583
• 摩尔折射率: 89.678 cm^3
• 极化性: 35.28032 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: 1.26
• LOG S: -2.11
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 3