N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 447545
• 分子式: C19H21F3N4O4
• 平均质量: 426.3896496
• 单一同位素质量: 426.15148983
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1nonc1C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCOc1nonc1C
• InChI: InChI=1S/C19H21F3N4O4/c1-12-18(25-30-24-12)29-8-7-23-17(28)14-5-6-16(27)26(11-14)10-13-3-2-4-15(9-13)19(20,21)22/h2-4,9,14H,5-8,10-11H2,1H3,(H,23,28)
• InChIKey: FATXKEMSXWIRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.531207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4450649
• LogD (pH = 7.4): 1.4450648
• Log P: 1.445065
• 摩尔折射率: 100.9745 cm^3
• 极化性: 37.084118 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.58
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7