3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase编号: 725822
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: n1c(noc1)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)Cc1nocn1
• InChI: InChI=1S/C18H21F3N4O2/c19-18(20,21)14-4-6-15(7-5-14)23-17(26)8-3-13-2-1-9-25(10-13)11-16-22-12-27-24-16/h4-7,12-13H,1-3,8-11H2,(H,23,26)
• InChIKey: CNVROIWHDNBGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC传统名: 3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• 别名: 3-[1-(1,2,4-oxadiazol-3-ylmethyl)piperidin-3-yl]-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): 2.4252915
• LogD (pH = 7.4): 3.245095
• Log P: 3.2773361
• 摩尔折射率: 96.4595 cm^3
• 极化性: 34.76203 Å^3
• 极化表面积: 71.26 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: 3.19
• LOG S: -4.71
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7