4-(2-aminopyridine-4-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase ID: 588130
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C18H20N4O3/c1-25-15-4-2-13(3-5-15)11-21-8-9-22(12-17(21)23)18(24)14-6-7-20-16(19)10-14/h2-7,10H,8-9,11-12H2,1H3,(H2,19,20)
• InChIKey: MGYGOEOGKOUMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminopyridine-4-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-(2-aminopyridine-4-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 4-(2-aminoisonicotinoyl)-1-(4-methoxybenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.40421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2158154
• LogD (pH = 7.4): 0.33106342
• Log P: 0.33276713
• Molar Refractivity: 94.5938 cm^3
• Polarizability: 35.22501 Å^3
• Polar Surface Area: 88.76 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: -0.02
• LOG S: -2.98
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 4