methyl 4-methoxy-3-{[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]amino}benzoate

• ChemBase ID: 768375
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)c1cccc(n1)C)OC
• InChI: InChI=1S/C20H24N4O4/c1-14-5-4-6-18(21-14)23-9-11-24(12-10-23)20(26)22-16-13-15(19(25)28-3)7-8-17(16)27-2/h4-8,13H,9-12H2,1-3H3,(H,22,26)
• InChIKey: WSXCPUCPJYYLCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-3-{[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]amino}benzoate
• IUPAC Traditional name: methyl 4-methoxy-3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonylamino]benzoate
• Synonyms: methyl 4-methoxy-3-({[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.668392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.90647906
• LogD (pH = 7.4): 2.2114828
• Log P: 2.4169636
• Molar Refractivity: 107.1763 cm^3
• Polarizability: 39.71223 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -3.74
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 5