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

• ChemBase ID: 843058
• Molecular Formular: C20H25FN4O3
• Molecular Mass: 388.4359032
• Monoisotopic Mass: 388.1910689
• SMILES: c1(N2CC(N(Cc3c(cc(cc3)OC)F)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H25FN4O3/c1-28-16-5-4-14(18(21)11-16)12-24-8-9-25(13-15(24)6-10-26)20-17(19(22)27)3-2-7-23-20/h2-5,7,11,15,26H,6,8-10,12-13H2,1H3,(H2,22,27)
• InChIKey: LFMGZEHGZDKAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.739479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.12732688
• LogD (pH = 7.4): 1.2271703
• Log P: 1.2949632
• Molar Refractivity: 105.8918 cm^3
• Polarizability: 39.525402 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.71
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 7