N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide

• ChemBase ID: 348313
• Molecular Formular: C23H29F2N3O
• Molecular Mass: 401.4926664
• Monoisotopic Mass: 401.227869
• SMILES: n1c(CCN2CC(CCC(=O)NCc3cc(c(cc3)F)F)CCC2)cccc1C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)CCc1cccc(n1)C
• InChI: InChI=1S/C23H29F2N3O/c1-17-4-2-6-20(27-17)11-13-28-12-3-5-18(16-28)8-10-23(29)26-15-19-7-9-21(24)22(25)14-19/h2,4,6-7,9,14,18H,3,5,8,10-13,15-16H2,1H3,(H,26,29)
• InChIKey: VGCOVEAYFMKBLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,4-difluorobenzyl)-3-{1-[2-(6-methylpyridin-2-yl)ethyl]piperidin-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20721512
• LogD (pH = 7.4): 1.8939728
• Log P: 3.3576698
• Molar Refractivity: 110.4578 cm^3
• Polarizability: 42.28913 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8