N-(carbamoylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 498328
• Molecular Formular: C16H21FN4O4
• Molecular Mass: 352.3607432
• Monoisotopic Mass: 352.15468339
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC(=O)N
• InChI: InChI=1S/C16H21FN4O4/c1-25-11-3-2-10(12(17)6-11)9-21-5-4-19-16(24)13(21)7-15(23)20-8-14(18)22/h2-3,6,13H,4-5,7-9H2,1H3,(H2,18,22)(H,19,24)(H,20,23)
• InChIKey: HCFOJNSODNLHKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N~2~-{[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.970048
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6023341
• LogD (pH = 7.4): -1.366441
• Log P: -1.3624084
• Molar Refractivity: 87.2698 cm^3
• Polarizability: 33.64746 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.49
• LOG S: -1.81
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 7