N-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 787256
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(Cc2c(F)cccc2)CC(Nc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21FN2O2/c20-17-6-2-1-4-14(17)11-22-9-3-5-16(12-22)21-15-7-8-18-19(10-15)24-13-23-18/h1-2,4,6-8,10,16,21H,3,5,9,11-13H2
• InChIKey: LRCACHYTAQVGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-(2-fluorobenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96990967
• LogD (pH = 7.4): 2.7322252
• Log P: 3.4206414
• Molar Refractivity: 92.078 cm^3
• Polarizability: 35.023796 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -3.18
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4