1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide

• ChemBase ID: 832281
• Molecular Formular: C23H32F2N4O3
• Molecular Mass: 450.5219864
• Monoisotopic Mass: 450.24424734
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1N(CCNC1=O)Cc1cccc(c1F)F)CC
• InChI: InChI=1S/C23H32F2N4O3/c1-3-27(4-2)23(32)16-8-11-28(12-9-16)20(30)14-19-22(31)26-10-13-29(19)15-17-6-5-7-18(24)21(17)25/h5-7,16,19H,3-4,8-15H2,1-2H3,(H,26,31)
• InChIKey: NOIDPKQZJYHSHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetyl)-N,N-diethylpiperidine-4-carboxamide
• Synonyms: 1-{[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}-N,N-diethyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.772085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7849473
• LogD (pH = 7.4): 0.9157762
• Log P: 0.9177362
• Molar Refractivity: 117.5076 cm^3
• Polarizability: 44.74691 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -3.25
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5