N,N-diethyl-1-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidine-4-carboxamide

• ChemBase ID: 450697
• Molecular Formular: C24H36N4O3
• Molecular Mass: 428.56764
• Monoisotopic Mass: 428.27874103
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C)CC
• InChI: InChI=1S/C24H36N4O3/c1-4-26(5-2)24(31)20-10-13-27(14-11-20)22(29)16-21-23(30)25-12-15-28(21)17-19-8-6-18(3)7-9-19/h6-9,20-21H,4-5,10-17H2,1-3H3,(H,25,30)
• InChIKey: PLKJDYSBFLKLFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07208578
• LogD (pH = 7.4): 1.0899704
• Log P: 1.1457537
• Molar Refractivity: 122.116 cm^3
• Polarizability: 47.09474 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: 1.59
• LOG S: -2.41
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5