3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

• ChemBase ID: 761630
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: n1c(onc1C)C(NC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NC(c1onc(n1)C)C)C1CC1
• InChI: InChI=1S/C21H26N4O4/c1-13(20-23-14(2)24-29-20)22-19(26)16-4-3-5-18(12-16)28-17-8-10-25(11-9-17)21(27)15-6-7-15/h3-5,12-13,15,17H,6-11H2,1-2H3,(H,22,26)
• InChIKey: PKBYEDXLTDATPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• IUPAC Traditional name: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• Synonyms: 3-{[1-(cyclopropylcarbonyl)piperidin-4-yl]oxy}-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.223172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6019713
• LogD (pH = 7.4): 1.6019715
• Log P: 1.6019716
• Molar Refractivity: 107.2918 cm^3
• Polarizability: 40.37572 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -2.69
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 6