(3R,4R)-4-(hydroxymethyl)-1-(2-phenylquinoline-4-carbonyl)piperidin-3-ol

• ChemBase编号: 632525
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N2O3/c25-14-16-10-11-24(13-21(16)26)22(27)18-12-20(15-6-2-1-3-7-15)23-19-9-5-4-8-17(18)19/h1-9,12,16,21,25-26H,10-11,13-14H2/t16-,21+/m1/s1
• InChIKey: VSHYQMNLBKNALK-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(2-phenylquinoline-4-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(2-phenylquinoline-4-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(2-phenyl-4-quinolinyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.4344015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2070923
• LogD (pH = 7.4): 2.2072797
• Log P: 2.207282
• 摩尔折射率: 103.4203 cm^3
• 极化性: 42.32531 Å^3
• 极化表面积: 73.66 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: 0.96
• LOG S: -2.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3