4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide

• ChemBase ID: 865739
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: C(=O)(N1CCN(CC(=O)N)CC1)Nc1cc(c2ccc(cc2)C)ccc1
• Canonical SMILES: NC(=O)CN1CCN(CC1)C(=O)Nc1cccc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N4O2/c1-15-5-7-16(8-6-15)17-3-2-4-18(13-17)22-20(26)24-11-9-23(10-12-24)14-19(21)25/h2-8,13H,9-12,14H2,1H3,(H2,21,25)(H,22,26)
• InChIKey: CYEOZDRJPXVBKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-(carbamoylmethyl)-N-[3-(4-methylphenyl)phenyl]piperazine-1-carboxamide
• Synonyms: 4-(2-amino-2-oxoethyl)-N-(4'-methylbiphenyl-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.265158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.735243
• LogD (pH = 7.4): 1.9989188
• Log P: 2.0035698
• Molar Refractivity: 103.5254 cm^3
• Polarizability: 40.2731 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.51
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 4