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

• ChemBase ID: 721394
• Molecular Formular: C23H27F2N3O2
• Molecular Mass: 415.4761864
• Monoisotopic Mass: 415.20713356
• SMILES: N1(C(=O)CCc2ccncc2)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H27F2N3O2/c24-20-6-3-19(14-21(20)25)15-27-22(29)7-4-18-2-1-13-28(16-18)23(30)8-5-17-9-11-26-12-10-17/h3,6,9-12,14,18H,1-2,4-5,7-8,13,15-16H2,(H,27,29)
• InChIKey: WAKQSCDDXZVATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.260509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.572579
• LogD (pH = 7.4): 2.687404
• Log P: 2.6891448
• Molar Refractivity: 110.6706 cm^3
• Polarizability: 42.163475 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -5.2