3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 340543
• Molecular Formular: C27H29N3O3
• Molecular Mass: 443.53746
• Monoisotopic Mass: 443.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2cnccc2)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCCC(C1)OCc1cccnc1)C
• InChI: InChI=1S/C27H29N3O3/c1-19-25(17-30-14-6-8-21(16-30)32-18-20-7-5-13-28-15-20)29-27(33-19)24-11-12-26(31-2)23-10-4-3-9-22(23)24/h3-5,7,9-13,15,21H,6,8,14,16-18H2,1-2H3
• InChIKey: KFVFMMBKSCDKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC Traditional name: 3-{[(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• Synonyms: 3-{[(1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7650874
• LogD (pH = 7.4): 3.4855928
• Log P: 3.9195325
• Molar Refractivity: 138.663 cm^3
• Polarizability: 51.476974 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.21
• LOG S: -4.66
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6