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

• ChemBase ID: 694661
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)20-15-21(29-24-20)23(28)26-13-11-18(12-14-26)9-10-22(27)25(3)16-19-7-5-4-6-8-19/h4-8,15,17-18H,9-14,16H2,1-3H3
• InChIKey: AQYKKXLLIGZVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0018396
• LogD (pH = 7.4): 3.0018406
• Log P: 3.0018406
• Molar Refractivity: 113.8284 cm^3
• Polarizability: 43.090298 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -5.02
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 6