(3S,4R)-4-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol

• ChemBase编号: 617353
• 分子式: C21H22N2O2
• 平均质量: 334.41158
• 单一同位素质量: 334.16812795
• SMILES: N1(c2cc(nc3c2cccc3)c2ccccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H22N2O2/c24-14-16-10-11-23(13-21(16)25)20-12-19(15-6-2-1-3-7-15)22-18-9-5-4-8-17(18)20/h1-9,12,16,21,24-25H,10-11,13-14H2/t16-,21-/m1/s1
• InChIKey: ZSTGRKOAXQVOLH-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(2-phenylquinolin-4-yl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-(2-phenyl-4-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.43934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4665947
• LogD (pH = 7.4): 2.7285311
• Log P: 3.0173335
• 摩尔折射率: 98.9771 cm^3
• 极化性: 40.67259 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 2.48
• LOG S: -3.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3