N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 721318
• Molecular Formular: C24H29F2N3O2
• Molecular Mass: 429.5027664
• Monoisotopic Mass: 429.22278362
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C24H29F2N3O2/c1-17(30)28-21-8-4-19(5-9-21)16-29-12-2-3-18(15-29)7-11-24(31)27-14-20-6-10-22(25)23(26)13-20/h4-6,8-10,13,18H,2-3,7,11-12,14-16H2,1H3,(H,27,31)(H,28,30)
• InChIKey: GWEWFMIBHNDXSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[(4-acetamidophenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-{1-[4-(acetylamino)benzyl]-3-piperidinyl}-N-(3,4-difluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2360568
• LogD (pH = 7.4): 1.8873383
• Log P: 3.3631978
• Molar Refractivity: 118.709 cm^3
• Polarizability: 44.54835 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.18
• LOG S: -5.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8