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

• ChemBase编号: 620884
• 分子式: C15H20F2N2O3
• 平均质量: 314.3277064
• 单一同位素质量: 314.14419895
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)ncc(cc1F)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C15H20F2N2O3/c1-10-9-19(5-3-15(10,21)4-6-22-2)14(20)13-12(17)7-11(16)8-18-13/h7-8,10,21H,3-6,9H2,1-2H3/t10-,15-/m1/s1
• InChIKey: AYRHRKUEPWJEEN-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(3,5-difluoropyridine-2-carbonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4589561
• LogD (pH = 7.4): 0.45895606
• Log P: 0.45895612
• 摩尔折射率: 76.7729 cm^3
• 极化性: 28.951643 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.35
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4