2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 498918
• 分子式: C20H26ClNO4
• 平均质量: 379.87774
• 单一同位素质量: 379.155036
• SMILES: N1(C(=O)Cc2c3c(oc2)cc(c(c3)Cl)C)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Cc1coc2c1cc(Cl)c(c2)C
• InChI: InChI=1S/C20H26ClNO4/c1-13-8-18-16(10-17(13)21)15(12-26-18)9-19(23)22-6-4-20(24,5-7-25-3)14(2)11-22/h8,10,12,14,24H,4-7,9,11H2,1-3H3/t14-,20-/m1/s1
• InChIKey: NNLCEHBSDLDUKM-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-6-methyl-1-benzofuran-3-yl)-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(5-chloro-6-methyl-1-benzofuran-3-yl)acetyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.262129
• LogD (pH = 7.4): 2.262129
• Log P: 2.262129
• 摩尔折射率: 101.6075 cm^3
• 极化性: 40.386467 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.46
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 5