3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase ID: 537704
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: c1(c([nH]cc(c1=O)C)CN1CCC(c2n(ccn2)C)CC1)C
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H24N4O/c1-12-10-19-15(13(2)16(12)22)11-21-7-4-14(5-8-21)17-18-6-9-20(17)3/h6,9-10,14H,4-5,7-8,11H2,1-3H3,(H,19,22)
• InChIKey: UXDCRAXAZRVUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3,5-dimethyl-2-{[4-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-1H-pyridin-4-one
• Synonyms: 3,5-dimethyl-2-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3861436
• LogD (pH = 7.4): 0.8209581
• Log P: 1.4267348
• Molar Refractivity: 89.5086 cm^3
• Polarizability: 33.55909 Å^3
• Polar Surface Area: 50.16 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: 1.0
• LOG S: -1.24
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3