1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase ID: 384445
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(Cc3oc(cc3)COC)CCC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C23H33N3O2/c1-19-6-3-4-8-23(19)26-14-12-25(13-15-26)20-7-5-11-24(16-20)17-21-9-10-22(28-21)18-27-2/h3-4,6,8-10,20H,5,7,11-18H2,1-2H3
• InChIKey: FKWYLWFMYHRHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• Synonyms: 1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.2728562
• Log P: 3.5065374
• Molar Refractivity: 115.2563 cm^3
• Polarizability: 44.076614 Å^3
• Polar Surface Area: 32.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47670397

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -2.7
• Polar Surface Area: 32.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0