3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 567474
• Molecular Formular: C23H24F2N2O4
• Molecular Mass: 430.4444664
• Monoisotopic Mass: 430.1704137
• SMILES: N1(C(=O)c2cc3c(OCO3)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24F2N2O4/c24-18-6-3-16(10-19(18)25)12-26-22(28)8-4-15-2-1-9-27(13-15)23(29)17-5-7-20-21(11-17)31-14-30-20/h3,5-7,10-11,15H,1-2,4,8-9,12-14H2,(H,26,28)
• InChIKey: SSSJDJQRXWNFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylcarbonyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.992563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1053164
• LogD (pH = 7.4): 3.1053166
• Log P: 3.1053166
• Molar Refractivity: 109.942 cm^3
• Polarizability: 41.704292 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -5.08
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6