2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide

• ChemBase ID: 512942
• Molecular Formular: C20H22ClFN4O2
• Molecular Mass: 404.8656832
• Monoisotopic Mass: 404.14153186
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(cncc1)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1ccncc1C
• InChI: InChI=1S/C20H22ClFN4O2/c1-13-10-23-5-4-14(13)11-25-19(27)9-18-20(28)24-6-7-26(18)12-15-2-3-16(22)8-17(15)21/h2-5,8,10,18H,6-7,9,11-12H2,1H3,(H,24,28)(H,25,27)
• InChIKey: QMICICYCSLGSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(3-methylpyridin-4-yl)methyl]acetamide
• Synonyms: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6975155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3456743
• LogD (pH = 7.4): 1.741264
• Log P: 1.7484889
• Molar Refractivity: 105.2015 cm^3
• Polarizability: 40.32107 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.63
• LOG S: -1.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6