[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol

• ChemBase ID: 647047
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N1CCC(CC1)(CO)CC
• Canonical SMILES: CCC1(CO)CCN(CC1)C(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C21H29N3O3/c1-3-21(16-25)9-11-24(12-10-21)20(26)19-13-18(27-22-19)15-23(2)14-17-7-5-4-6-8-17/h4-8,13,25H,3,9-12,14-16H2,1-2H3
• InChIKey: YGFQROKEUOSUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-ethylpiperidin-4-yl]methanol
• Synonyms: {1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-4-ethylpiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.106191
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6451654
• LogD (pH = 7.4): 2.0463805
• Log P: 2.2087348
• Molar Refractivity: 106.574 cm^3
• Polarizability: 40.42012 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.83
• LOG S: -2.62
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7