2-butyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 509022
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)N1CCC(CC1)Oc1cnccc1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-3-6-21-24-19-14-16(7-8-20(19)28-21)22(26)25-12-9-17(10-13-25)27-18-5-4-11-23-15-18/h4-5,7-8,11,14-15,17H,2-3,6,9-10,12-13H2,1H3
• InChIKey: VOKZOWCLKNPGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-butyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: 2-butyl-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.696892
• LogD (pH = 7.4): 2.7641869
• Log P: 2.7651346
• Molar Refractivity: 105.6918 cm^3
• Polarizability: 41.79808 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.61
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4