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

• ChemBase ID: 478819
• Molecular Formular: C18H21ClFN5O2
• Molecular Mass: 393.8430432
• Monoisotopic Mass: 393.13678084
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCc1nccn1C
• InChI: InChI=1S/C18H21ClFN5O2/c1-24-6-4-21-16(24)10-23-17(26)9-15-18(27)22-5-7-25(15)11-12-2-3-13(19)14(20)8-12/h2-4,6,8,15H,5,7,9-11H2,1H3,(H,22,27)(H,23,26)
• InChIKey: ZMNNITAYSJANQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.092162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.044537216
• LogD (pH = 7.4): 0.6113855
• Log P: 0.6311124
• Molar Refractivity: 99.4957 cm^3
• Polarizability: 38.102192 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -2.16
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6