(3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 463707
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(N2C[C@@H]([C@H](CC2)CO)O)nc2c(c(c1)C)cc(cc2)CC
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1cc(C)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C18H24N2O2/c1-3-13-4-5-16-15(9-13)12(2)8-18(19-16)20-7-6-14(11-21)17(22)10-20/h4-5,8-9,14,17,21-22H,3,6-7,10-11H2,1-2H3/t14-,17+/m1/s1
• InChIKey: GALKSOVWSRPJOO-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(6-ethyl-4-methylquinolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(6-ethyl-4-methyl-2-quinolinyl)-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.437019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9153178
• LogD (pH = 7.4): 2.9730923
• Log P: 3.0501268
• 摩尔折射率: 89.2098 cm^3
• 极化性: 35.014942 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: 1.04
• LOG S: -2.28
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3