1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 583024
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2cc(C(F)(F)F)ccc2)[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O2/c1-13-5-3-6-14(2)26(13)19(27)10-9-17-24-25-18(28-17)12-15-7-4-8-16(11-15)20(21,22)23/h4,7-8,11,13-14H,3,5-6,9-10,12H2,1-2H3/t13-,14+
• InChIKey: FMLIMLAEEOATCH-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: (2R*,6S*)-2,6-dimethyl-1-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0617914
• LogD (pH = 7.4): 3.0617917
• Log P: 3.0617917
• 摩尔折射率: 100.0491 cm^3
• 极化性: 36.803375 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -5.33
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5