N-ethyl-2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 445922
• Molecular Formular: C21H27FN4O2
• Molecular Mass: 386.4630832
• Monoisotopic Mass: 386.21180434
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nccc(c1)C(=O)NCC
• InChI: InChI=1S/C21H27FN4O2/c1-2-23-21(28)16-7-9-24-20(13-16)26-11-10-25(18(15-26)8-12-27)14-17-5-3-4-6-19(17)22/h3-7,9,13,18,27H,2,8,10-12,14-15H2,1H3,(H,23,28)
• InChIKey: AVXWUFAOVJDCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-4-carboxamide
• Synonyms: N-ethyl-2-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.53281885
• LogD (pH = 7.4): 1.8913114
• Log P: 2.0331185
• Molar Refractivity: 109.0739 cm^3
• Polarizability: 40.6553 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.56
• LOG S: -2.85
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 7