2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 635953
• Molecular Formular: C23H27N3OS
• Molecular Mass: 393.54498
• Monoisotopic Mass: 393.1874835
• SMILES: n1c(oc(c1CN1CC(N2Cc3c(CC2)cccc3)CCC1)C)c1sccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)N1CCc2c(C1)cccc2)c1cccs1
• InChI: InChI=1S/C23H27N3OS/c1-17-21(24-23(27-17)22-9-5-13-28-22)16-25-11-4-8-20(15-25)26-12-10-18-6-2-3-7-19(18)14-26/h2-3,5-7,9,13,20H,4,8,10-12,14-16H2,1H3
• InChIKey: YPIXFZUKAYMDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.251315
• LogD (pH = 7.4): 3.319512
• Log P: 4.188056
• Molar Refractivity: 125.0816 cm^3
• Polarizability: 44.711285 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.54
• LOG S: -3.62
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 4