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

• ChemBase ID: 752161
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C25H29N5O2/c31-24(27-11-4-14-29-15-12-26-19-29)17-23-25(32)28-13-16-30(23)18-20-7-9-22(10-8-20)21-5-2-1-3-6-21/h1-3,5-10,12,15,19,23H,4,11,13-14,16-18H2,(H,27,31)(H,28,32)
• InChIKey: XTKWCKQKXPSRFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.17051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15331353
• LogD (pH = 7.4): 1.449435
• Log P: 1.5956322
• Molar Refractivity: 124.6255 cm^3
• Polarizability: 49.32047 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.18
• LOG S: -3.13
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9