methyl 4-{[4-(2-methylphenyl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase ID: 592866
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1ccc(c2c(C)cccc2)cc1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C20H23N3O3/c1-15-5-3-4-6-18(15)16-7-9-17(10-8-16)21-19(24)22-11-13-23(14-12-22)20(25)26-2/h3-10H,11-14H2,1-2H3,(H,21,24)
• InChIKey: GXOOVVOCSAAOHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[4-(2-methylphenyl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-{[4-(2-methylphenyl)phenyl]carbamoyl}piperazine-1-carboxylate
• Synonyms: methyl 4-{[(2'-methylbiphenyl-4-yl)amino]carbonyl}piperazine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.371006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1787145
• LogD (pH = 7.4): 3.178714
• Log P: 3.1787145
• Molar Refractivity: 101.5134 cm^3
• Polarizability: 39.42755 Å^3
• Polar Surface Area: 61.88 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: 2.83
• LOG S: -4.19
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3