N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase ID: 523969
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(cc(no1)CNC1CCN(Cc2ncccc2)CC1)c1occc1
• Canonical SMILES: c1ccc(nc1)CN1CCC(CC1)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C19H22N4O2/c1-2-8-20-16(4-1)14-23-9-6-15(7-10-23)21-13-17-12-19(25-22-17)18-5-3-11-24-18/h1-5,8,11-12,15,21H,6-7,9-10,13-14H2
• InChIKey: RGRJHUHKAPYLSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1435206
• LogD (pH = 7.4): 0.029532313
• Log P: 1.2201638
• Molar Refractivity: 95.015 cm^3
• Polarizability: 38.054775 Å^3
• Polar Surface Area: 67.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -0.49
• Polar Surface Area: 67.33 Å^2