N-cyclopropyl-2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 608638
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H24N4O2/c1-15-2-4-16(5-3-15)13-25-11-10-24(14-20(25)26)19-12-17(8-9-22-19)21(27)23-18-6-7-18/h2-5,8-9,12,18H,6-7,10-11,13-14H2,1H3,(H,23,27)
• InChIKey: CDIULFLYLOCBGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.401436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1341584
• LogD (pH = 7.4): 2.182069
• Log P: 2.182718
• Molar Refractivity: 105.2145 cm^3
• Polarizability: 39.244713 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.83
• LOG S: -2.46
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5