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

• ChemBase ID: 698784
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(=O)(N1CC(NCC1)CC)Nc1ccc(C(=O)NCCc2ccccc2)cc1
• Canonical SMILES: CCC1NCCN(C1)C(=O)Nc1ccc(cc1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-19-16-26(15-14-23-19)22(28)25-20-10-8-18(9-11-20)21(27)24-13-12-17-6-4-3-5-7-17/h3-11,19,23H,2,12-16H2,1H3,(H,24,27)(H,25,28)
• InChIKey: GMYJURCHRZXDFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperazine-1-carboxamide
• IUPAC Traditional name: 3-ethyl-N-{4-[(2-phenylethyl)carbamoyl]phenyl}piperazine-1-carboxamide
• Synonyms: 3-ethyl-N-(4-{[(2-phenylethyl)amino]carbonyl}phenyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.820428
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.3580411
• LogD (pH = 7.4): 2.0919774
• Log P: 2.8153825
• Molar Refractivity: 112.432 cm^3
• Polarizability: 42.455864 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.52
• LOG S: -4.13
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6