4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase ID: 684400
• Molecular Formular: C17H21ClFN3O3
• Molecular Mass: 369.8183432
• Monoisotopic Mass: 369.12554745
• SMILES: N1(C(CC(=O)N2CCOCC2)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(N1CCOCC1)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFN3O3/c18-13-2-1-3-14(19)12(13)11-22-5-4-20-17(24)15(22)10-16(23)21-6-8-25-9-7-21/h1-3,15H,4-11H2,(H,20,24)
• InChIKey: BSVXPUPYCQPTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(morpholin-4-yl)-2-oxoethyl]piperazin-2-one
• Synonyms: 4-(2-chloro-6-fluorobenzyl)-3-[2-(4-morpholinyl)-2-oxoethyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.740627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6350045
• LogD (pH = 7.4): 0.7320461
• Log P: 0.7334424
• Molar Refractivity: 91.6758 cm^3
• Polarizability: 35.42383 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.13
• LOG S: -3.1
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4