2-cyclopropyl-6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase ID: 502246
• Molecular Formular: C23H23FN2O2
• Molecular Mass: 378.4393232
• Monoisotopic Mass: 378.17435621
• SMILES: c1(nc2c(o1)cc(C(=O)N1CCC(Cc3ccc(F)cc3)CC1)cc2)C1CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)c1ccc2c(c1)oc(n2)C1CC1
• InChI: InChI=1S/C23H23FN2O2/c24-19-6-1-15(2-7-19)13-16-9-11-26(12-10-16)23(27)18-5-8-20-21(14-18)28-22(25-20)17-3-4-17/h1-2,5-8,14,16-17H,3-4,9-13H2
• InChIKey: XCQDMRHCXKITDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-cyclopropyl-6-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole
• Synonyms: 2-cyclopropyl-6-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.379175
• LogD (pH = 7.4): 4.3791785
• Log P: 4.3791785
• Molar Refractivity: 105.0378 cm^3
• Polarizability: 40.86352 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -5.99
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 4