4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 467217
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C21H25N5O2/c1-15-18(6-5-7-19(15)25-10-3-4-11-25)23-21(27)26-12-8-17(9-13-26)14-20-22-16(2)24-28-20/h3-7,10-11,17H,8-9,12-14H2,1-2H3,(H,23,27)
• InChIKey: IZNHIIKCSHROIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(pyrrol-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44265
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8648586
• LogD (pH = 7.4): 3.8648586
• Log P: 3.864859
• Molar Refractivity: 120.2372 cm^3
• Polarizability: 40.95441 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -4.14
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 4