2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one

• ChemBase ID: 425271
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(CC(=O)N2CC(Nc3ccc(cc3)C(C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)Cc1nonc1C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)15-6-8-16(9-7-15)20-17-5-4-10-23(12-17)19(24)11-18-14(3)21-25-22-18/h6-9,13,17,20H,4-5,10-12H2,1-3H3
• InChIKey: PYTRESXHQNDNIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: N-(4-isopropylphenyl)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2391477
• LogD (pH = 7.4): 2.3410738
• Log P: 2.3425422
• Molar Refractivity: 99.2561 cm^3
• Polarizability: 36.762127 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.27
• LOG S: -4.46
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4