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

• ChemBase编号: 517633
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2nc3c(cc(cc3)OCC)cc2)O)CCC(CC1)O
• Canonical SMILES: CCOc1ccc2c(c1)ccc(n2)CN1CC[C@H]([C@@H](C1)O)N1CCC(CC1)O
• InChI: InChI=1S/C22H31N3O3/c1-2-28-19-5-6-20-16(13-19)3-4-17(23-20)14-24-10-9-21(22(27)15-24)25-11-7-18(26)8-12-25/h3-6,13,18,21-22,26-27H,2,7-12,14-15H2,1H3/t21-,22-/m1/s1
• InChIKey: KKOKVNHKGJZFNT-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.177766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6913521
• LogD (pH = 7.4): -0.85613
• Log P: 1.0074768
• 摩尔折射率: 109.4841 cm^3
• 极化性: 44.397396 Å^3
• 极化表面积: 69.06 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.02
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 3