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

• ChemBase ID: 331141
• Molecular Formular: C19H22ClFN4O2S
• Molecular Mass: 424.9199832
• Monoisotopic Mass: 424.11360286
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1nc(cs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1scc(n1)C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H22ClFN4O2S/c1-12-11-28-17(23-12)10-24(2)18(26)8-16-19(27)22-5-6-25(16)9-13-3-4-14(21)7-15(13)20/h3-4,7,11,16H,5-6,8-10H2,1-2H3,(H,22,27)
• InChIKey: WAVGNWMBOQQJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.509316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4160014
• LogD (pH = 7.4): 1.5379324
• Log P: 1.5397453
• Molar Refractivity: 106.3408 cm^3
• Polarizability: 40.901165 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.71
• LOG S: -1.56
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6