2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}ethan-1-ol

• ChemBase ID: 482023
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2C(CCO)CCCC2)nc(oc1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCCC1CCCCN1C(=O)c1coc(n1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)19-15-27-20(22-19)14-23-11-8-16-5-1-2-6-17(16)13-23/h1-2,5-6,15,18,25H,3-4,7-14H2
• InChIKey: UWBMXAXTKAGCAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-oxazole-4-carbonyl]piperidin-2-yl}ethanol
• Synonyms: 2-(1-{[2-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-1,3-oxazol-4-yl]carbonyl}piperidin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0272255
• LogD (pH = 7.4): 1.6403453
• Log P: 1.6578957
• Molar Refractivity: 104.029 cm^3
• Polarizability: 39.613285 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.48
• LOG S: -2.3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5