(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 601750
• 分子式: C20H33NO2
• 平均质量: 319.48152
• 单一同位素质量: 319.2511293
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C20H33NO2/c1-16(2)13-18-5-7-19(8-6-18)15-21-11-9-20(22,10-12-23-4)17(3)14-21/h5-8,16-17,22H,9-15H2,1-4H3/t17-,20-/m1/s1
• InChIKey: KOHUHQPFASCZFP-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-4-ol
• 别名: (3R*,4R*)-1-(4-isobutylbenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14615919
• LogD (pH = 7.4): 1.7475063
• Log P: 3.3383565
• 摩尔折射率: 97.3317 cm^3
• 极化性: 38.15808 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.31
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 7