(3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 833655
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(nc2c(cc1C)c(ccc2C)F)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C17H21FN2O2/c1-10-3-4-14(18)13-7-11(2)17(19-16(10)13)20-6-5-12(9-21)15(22)8-20/h3-4,7,12,15,21-22H,5-6,8-9H2,1-2H3/t12-,15+/m1/s1
• InChIKey: QWHSTIWFFXOVQM-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-fluoro-3,8-dimethylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-fluoro-3,8-dimethyl-2-quinolinyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.437008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.293789
• LogD (pH = 7.4): 2.7380075
• Log P: 2.74826
• 摩尔折射率: 84.8252 cm^3
• 极化性: 32.81618 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: 0.7
• LOG S: -2.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2