3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 495820
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(OC)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC)C
• InChI: InChI=1S/C22H29N3O4/c1-4-19-21(15(2)29-24-19)22(27)25-12-10-16(11-13-25)8-9-20(26)23-17-6-5-7-18(14-17)28-3/h5-7,14,16H,4,8-13H2,1-3H3,(H,23,26)
• InChIKey: GFCPHMXLGUCPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-{1-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6501555
• LogD (pH = 7.4): 2.6501622
• Log P: 2.6501625
• Molar Refractivity: 113.0384 cm^3
• Polarizability: 41.86029 Å^3
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -5.28
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 5