N-(3-methylphenyl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide

• ChemBase ID: 518286
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)ON=C(C1)C(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C22H31N3O3/c1-15(2)19-14-20(28-24-19)22(27)25-11-9-17(10-12-25)7-8-21(26)23-18-6-4-5-16(3)13-18/h4-6,13,15,17,20H,7-12,14H2,1-3H3,(H,23,26)
• InChIKey: OVOUBNRPAUSUQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-3-{1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl}propanamide
• IUPAC Traditional name: 3-[1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.189984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6444504
• LogD (pH = 7.4): 3.6597388
• Log P: 3.6599374
• Molar Refractivity: 110.1625 cm^3
• Polarizability: 42.087532 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.84
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 5