1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-fluorophenyl)piperidine

• ChemBase ID: 699143
• Molecular Formular: C19H18FNO3
• Molecular Mass: 327.3495232
• Monoisotopic Mass: 327.12707166
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H18FNO3/c20-15-7-4-13(5-8-15)16-3-1-2-10-21(16)19(22)14-6-9-17-18(11-14)24-12-23-17/h4-9,11,16H,1-3,10,12H2
• InChIKey: BJVKGYCLJNISEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-fluorophenyl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxole-5-carbonyl)-2-(4-fluorophenyl)piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylcarbonyl)-2-(4-fluorophenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6717799
• LogD (pH = 7.4): 3.6717799
• Log P: 3.6717799
• Molar Refractivity: 87.3379 cm^3
• Polarizability: 33.374092 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.7
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2