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

• ChemBase编号: 758176
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-19-17-25(15-13-23(19,26)14-16-27-3)18-20-9-11-22(12-10-20)24(2)21-7-5-4-6-8-21/h4-12,19,26H,13-18H2,1-3H3/t19-,23-/m1/s1
• InChIKey: HERDCOPKGUVHNW-AUSIDOKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1379166
• LogD (pH = 7.4): 1.7544365
• Log P: 3.3123806
• 摩尔折射率: 111.9228 cm^3
• 极化性: 43.447468 Å^3
• 极化表面积: 35.94 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: 3.09
• LOG S: -3.52
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7