3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase ID: 451854
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H24N2O4/c1-24-17-8-4-5-9-18(17)25-14-10-12-22(13-11-14)20(23)19-15-6-2-3-7-16(15)26-21-19/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3
• InChIKey: RAEITRUIFRJQKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC Traditional name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
• Synonyms: 3-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1,2-benzisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7325218
• LogD (pH = 7.4): 2.7325218
• Log P: 2.7325218
• Molar Refractivity: 97.9609 cm^3
• Polarizability: 36.937614 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.99
• LOG S: -3.5
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 4