N-(2-hydroxyethyl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 639143
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: C(C(=O)N(C(C)C)CCO)C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C24H31N3O4/c1-18(2)27(13-14-28)23(29)16-22-24(30)25-11-12-26(22)17-19-7-6-10-21(15-19)31-20-8-4-3-5-9-20/h3-10,15,18,22,28H,11-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: RKQMZYWQMKXYRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875617
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1410255
• LogD (pH = 7.4): 1.7703084
• Log P: 1.7887644
• Molar Refractivity: 119.2806 cm^3
• Polarizability: 46.586067 Å^3
• Polar Surface Area: 82.11 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: 4.02
• LOG S: -1.63
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8