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

• ChemBase ID: 599804
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C19H24N4O3/c1-13-16(11-15(12-20)18(25)21-13)19(26)23-9-5-14(6-10-23)4-8-22-7-2-3-17(22)24/h11,14H,2-10H2,1H3,(H,21,25)
• InChIKey: KQTCBSBWOSHURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: -0.85
• LOG S: -2.65

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 6.875221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6016757
• LogD (pH = 7.4): -1.0836663
• Log P: -0.58582425
• Molar Refractivity: 98.6464 cm^3
• Polarizability: 36.56959 Å^3
• Polar Surface Area: 93.51 Å^2