(3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 615185
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: N1(c2c3c(cc(cc3)Cl)ncc2)C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C15H17ClN2O2/c16-11-1-2-12-13(7-11)17-5-3-14(12)18-6-4-10(9-19)15(20)8-18/h1-3,5,7,10,15,19-20H,4,6,8-9H2/t10-,15+/m1/s1
• InChIKey: XKSQRNLBNKEPOW-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(7-chloroquinolin-4-yl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(7-chloro-4-quinolinyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.439341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40310192
• LogD (pH = 7.4): 1.3970053
• Log P: 1.5883025
• 摩尔折射率: 79.0177 cm^3
• 极化性: 31.497082 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.55
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2