4-benzyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide

• ChemBase ID: 687552
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)Nc1cc(CCC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-23-21(27)11-10-18-8-5-9-20(16-18)24-22(28)26-14-12-25(13-15-26)17-19-6-3-2-4-7-19/h2-9,16H,10-15,17H2,1H3,(H,23,27)(H,24,28)
• InChIKey: IHHNAYYDFLVDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-{3-[2-(methylcarbamoyl)ethyl]phenyl}piperazine-1-carboxamide
• Synonyms: 4-benzyl-N-{3-[3-(methylamino)-3-oxopropyl]phenyl}piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.348506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8267672
• LogD (pH = 7.4): 2.2314007
• Log P: 2.3954058
• Molar Refractivity: 112.6813 cm^3
• Polarizability: 42.67233 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.19
• LOG S: -2.99
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6