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

• ChemBase ID: 643995
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C23H27N3O2/c27-22(25-15-17-6-7-17)14-21-23(28)24-12-13-26(21)16-18-8-10-20(11-9-18)19-4-2-1-3-5-19/h1-5,8-11,17,21H,6-7,12-16H2,(H,24,28)(H,25,27)
• InChIKey: QBIPYIGHVBAPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.301986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1932135
• LogD (pH = 7.4): 2.3317947
• Log P: 2.4093227
• Molar Refractivity: 109.7616 cm^3
• Polarizability: 44.038475 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.76
• LOG S: -2.79
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7