N-{2-[1-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidin-4-yl]ethyl}acetamide

• ChemBase ID: 477757
• Molecular Formular: C22H31FN4O3
• Molecular Mass: 418.5049432
• Monoisotopic Mass: 418.23801909
• SMILES: C(C1N(Cc2cc(F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C22H31FN4O3/c1-16(28)24-8-5-17-6-10-26(11-7-17)21(29)14-20-22(30)25-9-12-27(20)15-18-3-2-4-19(23)13-18/h2-4,13,17,20H,5-12,14-15H2,1H3,(H,24,28)(H,25,30)
• InChIKey: GTKYMLBIZYZXKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidin-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[1-(2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidin-4-yl]ethyl}acetamide
• Synonyms: N-[2-(1-{2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-4-piperidinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.557033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3009479
• LogD (pH = 7.4): 0.19322076
• Log P: 0.20513827
• Molar Refractivity: 112.1181 cm^3
• Polarizability: 43.187878 Å^3
• Polar Surface Area: 81.75 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: 1.05
• LOG S: -1.48
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7