3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 404316
• 分子式: C20H23F3N4O3
• 平均质量: 424.4168296
• 单一同位素质量: 424.17222528
• SMILES: c1(CC(=O)N2CC(CCC(=O)Nc3ccc(C(F)(F)F)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C20H23F3N4O3/c1-13-17(26-30-25-13)11-19(29)27-10-2-3-14(12-27)4-9-18(28)24-16-7-5-15(6-8-16)20(21,22)23/h5-8,14H,2-4,9-12H2,1H3,(H,24,28)
• InChIKey: CZJHJQQJDVASGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.151674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4538543
• LogD (pH = 7.4): 2.4538543
• Log P: 2.4538543
• 摩尔折射率: 105.3033 cm^3
• 极化性: 38.127293 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.45
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6