2-{1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethan-1-ol

• ChemBase ID: 700925
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2C(CCO)CCCC2)noc(c1)CN1Cc2c(CC1)cccc2
• Canonical SMILES: OCCC1CCCCN1C(=O)c1noc(c1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H27N3O3/c25-12-9-18-7-3-4-10-24(18)21(26)20-13-19(27-22-20)15-23-11-8-16-5-1-2-6-17(16)14-23/h1-2,5-6,13,18,25H,3-4,7-12,14-15H2
• InChIKey: NTLLLRUXXQRGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethanol
• Synonyms: 2-(1-{[5-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)isoxazol-3-yl]carbonyl}piperidin-2-yl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923277
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.64622974
• LogD (pH = 7.4): 1.837753
• Log P: 1.9273844
• Molar Refractivity: 105.3121 cm^3
• Polarizability: 39.617874 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: -0.1
• LOG S: -3.12
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5