1-[(6-fluoroquinolin-2-yl)methyl]-N-(4-methoxyphenyl)piperidin-3-amine

• ChemBase ID: 510391
• Molecular Formular: C22H24FN3O
• Molecular Mass: 365.4438632
• Monoisotopic Mass: 365.19034062
• SMILES: n1c2c(cc(cc2)F)ccc1CN1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H24FN3O/c1-27-21-9-7-18(8-10-21)24-19-3-2-12-26(14-19)15-20-6-4-16-13-17(23)5-11-22(16)25-20/h4-11,13,19,24H,2-3,12,14-15H2,1H3
• InChIKey: UDHFYNAVYZSOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-fluoroquinolin-2-yl)methyl]-N-(4-methoxyphenyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(6-fluoroquinolin-2-yl)methyl]-N-(4-methoxyphenyl)piperidin-3-amine
• Synonyms: 1-[(6-fluoro-2-quinolinyl)methyl]-N-(4-methoxyphenyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6042448
• LogD (pH = 7.4): 3.334858
• Log P: 3.8788633
• Molar Refractivity: 106.1734 cm^3
• Polarizability: 41.700485 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.38
• LOG S: -4.43
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 4