1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase ID: 505946
• Molecular Formular: C19H23FN4O2
• Molecular Mass: 358.4099232
• Monoisotopic Mass: 358.18050422
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCc1nccnc1
• Canonical SMILES: O=C1N(CCCC1(O)CNCCc1cnccn1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O2/c20-17-5-2-1-4-15(17)13-24-11-3-7-19(26,18(24)25)14-22-8-6-16-12-21-9-10-23-16/h1-2,4-5,9-10,12,22,26H,3,6-8,11,13-14H2
• InChIKey: YFRGONNIFIZEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
• Synonyms: 1-(2-fluorobenzyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451438
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5208724
• LogD (pH = 7.4): -0.9215599
• Log P: 0.40391198
• Molar Refractivity: 95.2419 cm^3
• Polarizability: 36.933544 Å^3
• Polar Surface Area: 78.35 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: -0.15
• LOG S: -3.0
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 7