2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 714611
• Molecular Formular: C19H22F2N4O2
• Molecular Mass: 376.4003864
• Monoisotopic Mass: 376.1710824
• SMILES: c1(N2CC(N(Cc3cc(c(cc3)F)F)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)c1ncccc1C(=O)N
• InChI: InChI=1S/C19H22F2N4O2/c20-16-4-3-13(10-17(16)21)11-24-7-8-25(12-14(24)5-9-26)19-15(18(22)27)2-1-6-23-19/h1-4,6,10,14,26H,5,7-9,11-12H2,(H2,22,27)
• InChIKey: MUHARRHWOPKBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-[4-(3,4-difluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739479
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.54224765
• LogD (pH = 7.4): 1.5435184
• Log P: 1.5953364
• Molar Refractivity: 99.645 cm^3
• Polarizability: 36.712315 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.62
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 6