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

• ChemBase ID: 519178
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(c(c(=O)[nH]c1)C#N)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-14(10-18)16(22)19-11-15(12)17(23)21-8-5-4-6-13(21)7-9-20(2)3/h11,13H,4-9H2,1-3H3,(H,19,22)
• InChIKey: ISLQMIRUEZUWAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.002906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5977721
• LogD (pH = 7.4): -1.2965834
• Log P: -1.1722814
• Molar Refractivity: 89.6924 cm^3
• Polarizability: 33.89605 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -3.0
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 4