2-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine

• ChemBase ID: 712299
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: c1(oc(cc1)CN1CC2N(CC1)CCCC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCN2C(C1)CCCC2
• InChI: InChI=1S/C20H26N2O2/c1-23-18-7-5-16(6-8-18)20-10-9-19(24-20)15-21-12-13-22-11-3-2-4-17(22)14-21/h5-10,17H,2-4,11-15H2,1H3
• InChIKey: NIKDFKMJBRWTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine
• IUPAC Traditional name: 2-{[5-(4-methoxyphenyl)furan-2-yl]methyl}-octahydropyrido[1,2-a]piperazine
• Synonyms: 2-{[5-(4-methoxyphenyl)-2-furyl]methyl}octahydro-2H-pyrido[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1558369
• LogD (pH = 7.4): 1.6252344
• Log P: 3.1416972
• Molar Refractivity: 96.3308 cm^3
• Polarizability: 38.864567 Å^3
• Polar Surface Area: 28.85 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: 2.99
• LOG S: -3.13
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 4