5-(3-phenylpiperidine-1-carbonyl)-2-(propan-2-yl)-1,3-benzoxazole

• ChemBase ID: 694427
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: n1c(oc2c1cc(C(=O)N1CC(c3ccccc3)CCC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H24N2O2/c1-15(2)21-23-19-13-17(10-11-20(19)26-21)22(25)24-12-6-9-18(14-24)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,18H,6,9,12,14H2,1-2H3
• InChIKey: VIAISCBCSBZGMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpiperidine-1-carbonyl)-2-(propan-2-yl)-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-(3-phenylpiperidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-isopropyl-5-[(3-phenyl-1-piperidinyl)carbonyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.333586
• LogD (pH = 7.4): 4.3335876
• Log P: 4.3335876
• Molar Refractivity: 101.9456 cm^3
• Polarizability: 40.195175 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.12
• LOG S: -5.98
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2