({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)({[5-(methoxymethyl)furan-2-yl]methyl})methylamine

• ChemBase ID: 371255
• Molecular Formular: C22H31ClN2O2
• Molecular Mass: 390.94674
• Monoisotopic Mass: 390.20740592
• SMILES: c1(oc(cc1)COC)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: COCc1ccc(o1)CN(CC1CCCN(C1)CCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C22H31ClN2O2/c1-24(16-21-9-10-22(27-21)17-26-2)14-19-4-3-12-25(15-19)13-11-18-5-7-20(23)8-6-18/h5-10,19H,3-4,11-17H2,1-2H3
• InChIKey: GXVTZFHEMYRSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2047381
• LogD (pH = 7.4): 1.4379467
• Log P: 3.9168098
• Molar Refractivity: 112.7789 cm^3
• Polarizability: 43.67458 Å^3
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.25
• LOG S: -3.27
• Polar Surface Area: 28.85 Å^2
• Rotatable Bonds: 8