N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide

• ChemBase ID: 314785
• Molecular Formular: C26H27F2N3O2
• Molecular Mass: 451.5082864
• Monoisotopic Mass: 451.20713356
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3c(c(F)ccc3)F)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1cccc(c1F)F
• InChI: InChI=1S/C26H27F2N3O2/c1-33-24-11-3-2-9-22(24)26(32)30-20-7-5-8-21(16-20)31-14-12-19(13-15-31)29-17-18-6-4-10-23(27)25(18)28/h2-11,16,19,29H,12-15,17H2,1H3,(H,30,32)
• InChIKey: ABWQZJYJMMTMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• IUPAC Traditional name: N-[3-(4-{[(2,3-difluorophenyl)methyl]amino}piperidin-1-yl)phenyl]-2-methoxybenzamide
• Synonyms: N-(3-{4-[(2,3-difluorobenzyl)amino]-1-piperidinyl}phenyl)-2-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.982442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7075351
• LogD (pH = 7.4): 3.279689
• Log P: 4.6691384
• Molar Refractivity: 127.6851 cm^3
• Polarizability: 47.346176 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.54
• LOG S: -7.02
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6