3-(3-hydroxy-3-methylbutyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 664257
• 分子式: C19H21F3N2O2
• 平均质量: 366.3774496
• 单一同位素质量: 366.15551258
• SMILES: N(C(=O)c1cc(CCC(O)(C)C)ccc1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C19H21F3N2O2/c1-18(2,26)9-8-13-5-3-6-14(11-13)17(25)24-16(19(20,21)22)15-7-4-10-23-12-15/h3-7,10-12,16,26H,8-9H2,1-2H3,(H,24,25)
• InChIKey: BLUVFQWYBQDPNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.792657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1712055
• LogD (pH = 7.4): 3.231419
• Log P: 3.232258
• 摩尔折射率: 92.838 cm^3
• 极化性: 34.518135 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.2
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7