(3R,4R)-4-[(2-phenylquinolin-4-yl)amino]piperidin-3-ol

• ChemBase编号: 559287
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(N[C@H]2[C@H](O)CNCC2)cc(nc2c1cccc2)c1ccccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c24-20-13-21-11-10-17(20)23-19-12-18(14-6-2-1-3-7-14)22-16-9-5-4-8-15(16)19/h1-9,12,17,20-21,24H,10-11,13H2,(H,22,23)/t17-,20-/m1/s1
• InChIKey: VKZWNPVTFVIYFR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[(2-phenylquinolin-4-yl)amino]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[(2-phenylquinolin-4-yl)amino]piperidin-3-ol
• 别名: (3R*,4R*)-4-[(2-phenylquinolin-4-yl)amino]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.228686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1441627
• LogD (pH = 7.4): 0.31755355
• Log P: 2.5902178
• 摩尔折射率: 96.1908 cm^3
• 极化性: 39.785786 Å^3
• 极化表面积: 57.18 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: 3
• 质子供体: 3
• Log P: 2.97
• LOG S: -3.06
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 3