N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 703064
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1n[nH]c(c1)C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18-13-20(28-27-18)17-29(2)24(31)15-23-25(32)26-11-12-30(23)16-19-7-6-10-22(14-19)33-21-8-4-3-5-9-21/h3-10,13-14,23H,11-12,15-17H2,1-2H3,(H,26,32)(H,27,28)
• InChIKey: XCYLMQYMJFVPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.537575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.323683
• LogD (pH = 7.4): 1.9942504
• Log P: 2.0151737
• Molar Refractivity: 126.7484 cm^3
• Polarizability: 48.605118 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.47
• LOG S: -3.26
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 8