1-[(2-fluorophenyl)methyl]-N-(furan-3-ylmethyl)piperidin-3-amine

• ChemBase ID: 354817
• Molecular Formular: C17H21FN2O
• Molecular Mass: 288.3598432
• Monoisotopic Mass: 288.16379152
• SMILES: N1(Cc2c(F)cccc2)CC(NCc2cocc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1ccoc1
• InChI: InChI=1S/C17H21FN2O/c18-17-6-2-1-4-15(17)11-20-8-3-5-16(12-20)19-10-14-7-9-21-13-14/h1-2,4,6-7,9,13,16,19H,3,5,8,10-12H2
• InChIKey: IVRFGYWMQUIAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-(furan-3-ylmethyl)piperidin-3-amine
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-(furan-3-ylmethyl)piperidin-3-amine
• Synonyms: 1-(2-fluorobenzyl)-N-(3-furylmethyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2063915
• LogD (pH = 7.4): 1.5527617
• Log P: 3.0232244
• Molar Refractivity: 81.8787 cm^3
• Polarizability: 31.643139 Å^3
• Polar Surface Area: 28.41 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: 3.52
• LOG S: -1.74
• Polar Surface Area: 28.41 Å^2
• Rotatable Bonds: 5