6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 549547
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14-18(12-17(13-21)19(26)22-14)20(27)25-6-4-16(5-7-25)15(2)24-10-8-23(3)9-11-24/h12,15-16H,4-11H2,1-3H3,(H,22,26)
• InChIKey: JDQBPAFOWJYHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-5-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidine-1-carbonyl}-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-methyl-5-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}carbonyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8737454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7868319
• LogD (pH = 7.4): -1.5602528
• Log P: -1.4601299
• Molar Refractivity: 107.2708 cm^3
• Polarizability: 40.2161 Å^3
• Polar Surface Area: 79.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.71
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 3