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

• ChemBase ID: 641084
• Molecular Formular: C23H29N3O5
• Molecular Mass: 427.49346
• Monoisotopic Mass: 427.21072104
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CCO)CCO
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)CCO
• InChI: InChI=1S/C23H29N3O5/c27-13-11-25(12-14-28)22(29)16-21-23(30)24-9-10-26(21)17-18-5-4-8-20(15-18)31-19-6-2-1-3-7-19/h1-8,15,21,27-28H,9-14,16-17H2,(H,24,30)
• InChIKey: LBZVQXWZOXLHMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.747045
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.36142975
• LogD (pH = 7.4): 0.30463532
• Log P: 0.3252794
• Molar Refractivity: 116.4055 cm^3
• Polarizability: 45.378952 Å^3
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.98
• LOG S: -0.77
• Polar Surface Area: 102.34 Å^2
• Rotatable Bonds: 10