(3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

• ChemBase编号: 609978
• 分子式: C17H22F4N2O3
• 平均质量: 378.3617928
• 单一同位素质量: 378.15665545
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(CCOC)O)C)Nc1cc(C(F)(F)F)c(cc1)F
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H22F4N2O3/c1-11-10-23(7-5-16(11,25)6-8-26-2)15(24)22-12-3-4-14(18)13(9-12)17(19,20)21/h3-4,9,11,25H,5-8,10H2,1-2H3,(H,22,24)/t11-,16-/m1/s1
• InChIKey: NTJBLQSZKXKPEL-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• IUPAC传统名: (3R,4R)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide
• 别名: (3R*,4R*)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.410607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0794492
• LogD (pH = 7.4): 2.079449
• Log P: 2.0794492
• 摩尔折射率: 89.5204 cm^3
• 极化性: 32.65301 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5