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

• ChemBase ID: 515804
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncccc1C)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCc1ncccc1C
• InChI: InChI=1S/C26H28N4O2/c1-19-6-5-13-27-23(19)17-29-25(31)16-24-26(32)28-14-15-30(24)18-20-9-11-22(12-10-20)21-7-3-2-4-8-21/h2-13,24H,14-18H2,1H3,(H,28,32)(H,29,31)
• InChIKey: RIWKUZHBPVFITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5017265
• LogD (pH = 7.4): 2.657382
• Log P: 2.7304394
• Molar Refractivity: 124.7943 cm^3
• Polarizability: 49.705036 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.66
• LOG S: -3.46
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7