5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 358236
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-7-20(17)25-13-11-24(12-14-25)19-6-4-10-26(16-19)22(28)18-8-9-21(27)23-15-18/h2-3,5,7-9,15,19H,4,6,10-14,16H2,1H3,(H,23,27)
• InChIKey: RUHIZHZVKZSBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38865963
• LogD (pH = 7.4): 1.3265679
• Log P: 1.8281956
• Molar Refractivity: 112.4802 cm^3
• Polarizability: 42.131012 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.94
• LOG S: -2.78
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 3