1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase ID: 416049
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCC(C1)Nc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-3-16-17(12(2)24-21-16)18(23)22-9-5-8-15(11-22)20-14-7-4-6-13(19)10-14/h4,6-7,10,15,20H,3,5,8-9,11H2,1-2H3
• InChIKey: MQAYPQMKEOGPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC Traditional name: 1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• Synonyms: 1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-N-(3-fluorophenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.943386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5417123
• LogD (pH = 7.4): 2.549911
• Log P: 2.5500164
• Molar Refractivity: 92.4503 cm^3
• Polarizability: 33.4403 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.51
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3