2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 865873
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccncc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCc1ccncc1
• InChI: InChI=1S/C26H28N4O2/c31-25(28-15-12-20-10-13-27-14-11-20)18-24-26(32)29-16-17-30(24)19-21-6-8-23(9-7-21)22-4-2-1-3-5-22/h1-11,13-14,24H,12,15-19H2,(H,28,31)(H,29,32)
• InChIKey: MNBTWFAENOPMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}-N-[2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]-N-[2-(4-pyridinyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.048893
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0918027
• LogD (pH = 7.4): 2.3449373
• Log P: 2.4242074
• Molar Refractivity: 125.0303 cm^3
• Polarizability: 49.78461 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -3.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8