3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 405157
• Molecular Formular: C24H26F2N2O4
• Molecular Mass: 444.4710464
• Monoisotopic Mass: 444.18606376
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26F2N2O4/c25-19-6-3-18(10-20(19)26)13-27-23(29)8-5-16-2-1-9-28(14-16)24(30)12-17-4-7-21-22(11-17)32-15-31-21/h3-4,6-7,10-11,16H,1-2,5,8-9,12-15H2,(H,27,29)
• InChIKey: GCRIMYBVHVRUGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl}-N-[(3,4-difluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.085482
• LogD (pH = 7.4): 3.085482
• Log P: 3.0854821
• Molar Refractivity: 113.9934 cm^3
• Polarizability: 43.736813 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.28
• LOG S: -5.03
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7