(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(morpholin-4-yl)benzoyl]piperidin-4-ol

• ChemBase编号: 524444
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-16-15-22(9-7-20(16,24)8-12-25-2)19(23)17-5-3-4-6-18(17)21-10-13-26-14-11-21/h3-6,16,24H,7-15H2,1-2H3/t16-,20-/m1/s1
• InChIKey: WGSODSVLCZEDFL-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(morpholin-4-yl)benzoyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[2-(morpholin-4-yl)benzoyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-(2-morpholin-4-ylbenzoyl)piperidin-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): 0.89491737
• LogD (pH = 7.4): 0.8949177
• Log P: 0.8949177
• 摩尔折射率: 102.3721 cm^3
• 极化性: 38.803486 Å^3
• 极化表面积: 62.24 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: -0.57
• LOG S: -2.67
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5