(3R,4R)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 848470
• 分子式: C22H37NO3
• 平均质量: 363.53408
• 单一同位素质量: 363.27734405
• SMILES: c1(cc(c(cc1OCC)C)CN1C[C@H]([C@@](CC1)(CCOC)O)C)C(C)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cc(C(C)C)c(cc1C)OCC
• InChI: InChI=1S/C22H37NO3/c1-7-26-21-12-17(4)19(13-20(21)16(2)3)15-23-10-8-22(24,9-11-25-6)18(5)14-23/h12-13,16,18,24H,7-11,14-15H2,1-6H3/t18-,22-/m1/s1
• InChIKey: HGKMNTVGILJASJ-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[4-ethoxy-2-methyl-5-(propan-2-yl)phenyl]methyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(4-ethoxy-5-isopropyl-2-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(4-ethoxy-5-isopropyl-2-methylbenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49191263
• LogD (pH = 7.4): 2.151335
• Log P: 3.606346
• 摩尔折射率: 108.9837 cm^3
• 极化性: 42.425827 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -3.96
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8