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

• ChemBase编号: 640943
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1Cc1ccc(cc1)C
• InChI: InChI=1S/C24H31NO3/c1-18-8-10-20(11-9-18)16-21-6-4-5-7-22(21)23(26)25-14-12-24(27,13-15-28-3)19(2)17-25/h4-11,19,27H,12-17H2,1-3H3/t19-,24-/m1/s1
• InChIKey: XRWMGLLDMPXYJK-NTKDMRAZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6105895
• LogD (pH = 7.4): 3.6105897
• Log P: 3.6105897
• 摩尔折射率: 113.6474 cm^3
• 极化性: 43.441616 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6