(3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 479429
• 分子式: C17H25F2NO2
• 平均质量: 313.3827064
• 单一同位素质量: 313.18533549
• SMILES: c1(c(c(c(cc1)C)F)F)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C17H25F2NO2/c1-12-4-5-14(16(19)15(12)18)11-20-8-6-17(21,7-9-22-3)13(2)10-20/h4-5,13,21H,6-11H2,1-3H3/t13-,17-/m1/s1
• InChIKey: ORMAMQYMFSQWCZ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(2,3-difluoro-4-methylphenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-(2,3-difluoro-4-methylbenzyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.46127802
• LogD (pH = 7.4): 2.0964894
• Log P: 2.447604
• 摩尔折射率: 84.0139 cm^3
• 极化性: 31.96709 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.405619
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.88
• LOG S: -2.08
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3