(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-ol

• ChemBase编号: 494619
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(c2c(nccc2)ccc1C)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1c(C)ccc2c1cccn2
• InChI: InChI=1S/C20H28N2O2/c1-15-6-7-19-17(5-4-10-21-19)18(15)14-22-11-8-20(23,9-12-24-3)16(2)13-22/h4-7,10,16,23H,8-9,11-14H2,1-3H3/t16-,20-/m1/s1
• InChIKey: HWPHYFQARSIWAR-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(6-methylquinolin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0586702
• LogD (pH = 7.4): 0.2515206
• Log P: 2.3198547
• 摩尔折射率: 97.5024 cm^3
• 极化性: 39.26407 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.06
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5