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

• ChemBase编号: 751004
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(Oc3ccc(Cl)cc3)ccc2)O)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1cccc(c1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O3/c24-18-4-6-20(7-5-18)29-21-3-1-2-17(14-21)15-25-11-10-22(23(28)16-25)26-12-8-19(27)9-13-26/h1-7,14,19,22-23,27-28H,8-13,15-16H2/t22-,23-/m1/s1
• InChIKey: OZSVQULOVJIIKH-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4901991
• LogD (pH = 7.4): 0.7233054
• Log P: 2.6735456
• 摩尔折射率: 115.9188 cm^3
• 极化性: 45.599865 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.36
• LOG S: -3.01
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5