({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase ID: 322243
• Molecular Formular: C24H33FN2O2
• Molecular Mass: 400.5294232
• Monoisotopic Mass: 400.25260653
• SMILES: c1(oc(cc1)C)CN(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1ccc(o1)CN(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H33FN2O2/c1-19-8-9-23(29-19)18-27(17-22-6-4-14-28-22)15-20-10-12-26(13-11-20)16-21-5-2-3-7-24(21)25/h2-3,5,7-9,20,22H,4,6,10-18H2,1H3
• InChIKey: BKMLTSCUMQSIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• IUPAC Traditional name: ({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)[(5-methylfuran-2-yl)methyl](oxolan-2-ylmethyl)amine
• Synonyms: 1-[1-(2-fluorobenzyl)-4-piperidinyl]-N-[(5-methyl-2-furyl)methyl]-N-(tetrahydro-2-furanylmethyl)methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 0
• Log P: 4.94
• LOG S: -2.67
• Polar Surface Area: 28.85 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6684643
• LogD (pH = 7.4): 1.6178125
• Log P: 3.9476216
• Molar Refractivity: 115.4941 cm^3
• Polarizability: 44.42329 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8