1-[(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-4-methylpiperazine

• ChemBase ID: 821971
• Molecular Formular: C22H30FN3O
• Molecular Mass: 371.4915032
• Monoisotopic Mass: 371.23729082
• SMILES: c1(oc(cc1)CN1CC(CN2CCN(CC2)C)CCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C22H30FN3O/c1-24-11-13-25(14-12-24)15-18-5-4-10-26(16-18)17-19-8-9-22(27-19)20-6-2-3-7-21(20)23/h2-3,6-9,18H,4-5,10-17H2,1H3
• InChIKey: YGFLCSKAJQYORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-4-methylpiperazine
• IUPAC Traditional name: 1-[(1-{[5-(2-fluorophenyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-4-methylpiperazine
• Synonyms: 1-[(1-{[5-(2-fluorophenyl)-2-furyl]methyl}piperidin-3-yl)methyl]-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.6906414
• LogD (pH = 7.4): 0.4923944
• Log P: 3.060901
• Molar Refractivity: 108.4421 cm^3
• Polarizability: 43.03288 Å^3
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.22
• LOG S: -3.65
• Polar Surface Area: 22.86 Å^2
• Rotatable Bonds: 5