(3R,4R)-1-(2,5-dimethoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 413029
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: C(=O)(c1c(ccc(c1)OC)OC)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C18H27NO5/c1-13-12-19(9-7-18(13,21)8-10-22-2)17(20)15-11-14(23-3)5-6-16(15)24-4/h5-6,11,13,21H,7-10,12H2,1-4H3/t13-,18-/m1/s1
• InChIKey: WBMSSGUFTWYHCK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,5-dimethoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2,5-dimethoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,5-dimethoxybenzoyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.4039345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6900317
• LogD (pH = 7.4): 0.69003177
• Log P: 0.6900318
• 摩尔折射率: 91.7954 cm^3
• 极化性: 35.38544 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.83
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 6