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

• ChemBase ID: 539277
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCO)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: OCCCNC(=O)CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-14-4-11-23-21(27)15-20-22(28)24-12-13-25(20)16-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,20,26H,4,11-16H2,(H,23,27)(H,24,28)
• InChIKey: MUFOGBCGBWTVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.238112
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21750613
• LogD (pH = 7.4): 0.92107403
• Log P: 0.9986033
• Molar Refractivity: 108.9773 cm^3
• Polarizability: 43.52539 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.8
• LOG S: -2.66
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8