[(4,5-dimethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 549385
• Molecular Formular: C22H31FN2O
• Molecular Mass: 358.4927432
• Monoisotopic Mass: 358.24204184
• SMILES: c1(oc(c(c1)C)C)CN(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN(Cc1oc(c(c1)C)C)CC1CCN(CC1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H31FN2O/c1-17-13-22(26-18(17)2)16-24(3)15-20-8-11-25(12-9-20)10-7-19-5-4-6-21(23)14-19/h4-6,13-14,20H,7-12,15-16H2,1-3H3
• InChIKey: ZQKFJKXZVZXSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: [(4,5-dimethylfuran-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: 1-(4,5-dimethyl-2-furyl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7845752
• LogD (pH = 7.4): 1.4011462
• Log P: 4.3311152
• Molar Refractivity: 107.0356 cm^3
• Polarizability: 40.625183 Å^3
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.85
• LOG S: -3.87
• Polar Surface Area: 19.62 Å^2
• Rotatable Bonds: 7