N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide

• ChemBase ID: 680883
• Molecular Formular: C16H22ClN3O3
• Molecular Mass: 339.81718
• Monoisotopic Mass: 339.13496926
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C16H22ClN3O3/c1-11(22)18-12-3-4-15(17)14(9-12)16(23)20-7-6-19(2)13(10-20)5-8-21/h3-4,9,13,21H,5-8,10H2,1-2H3,(H,18,22)
• InChIKey: XHOLTPVBUFLUCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{4-chloro-3-[3-(2-hydroxyethyl)-4-methylpiperazine-1-carbonyl]phenyl}acetamide
• Synonyms: N-(4-chloro-3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.003912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0190847
• LogD (pH = 7.4): 0.27162993
• Log P: 0.38973767
• Molar Refractivity: 91.4756 cm^3
• Polarizability: 34.283813 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -2.77
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 4