3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase ID: 736013
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(C(=O)N2CC(O)(CCC2)C)noc(c1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N1CCCC(C1)(C)O)CCc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-20(25)10-6-11-23(15-20)19(24)18-13-17(26-21-18)14-22(2)12-9-16-7-4-3-5-8-16/h3-5,7-8,13,25H,6,9-12,14-15H2,1-2H3
• InChIKey: BIKYGXMXEHPWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC Traditional name: 3-methyl-1-(5-{[methyl(2-phenylethyl)amino]methyl}-1,2-oxazole-3-carbonyl)piperidin-3-ol
• Synonyms: 3-methyl-1-[(5-{[methyl(2-phenylethyl)amino]methyl}isoxazol-3-yl)carbonyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.667531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2951762
• LogD (pH = 7.4): 1.4283594
• Log P: 1.9522054
• Molar Refractivity: 101.9293 cm^3
• Polarizability: 38.50777 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.13
• LOG S: -3.23
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6