1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-phenylpiperidine

• ChemBase ID: 495447
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)OCO2)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H22N2O5/c26-23(25-10-4-7-17(12-25)16-5-2-1-3-6-16)19-13-28-22(24-19)14-27-18-8-9-20-21(11-18)30-15-29-20/h1-3,5-6,8-9,11,13,17H,4,7,10,12,14-15H2
• InChIKey: WPFBJWRLCSAQCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-phenylpiperidine
• IUPAC Traditional name: 1-{2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazole-4-carbonyl}-3-phenylpiperidine
• Synonyms: 1-({2-[(1,3-benzodioxol-5-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2113247
• LogD (pH = 7.4): 3.2113247
• Log P: 3.2113247
• Molar Refractivity: 108.1455 cm^3
• Polarizability: 41.82416 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.76
• LOG S: -4.23
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 5