N-(4-chloro-2-methylphenyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

• ChemBase ID: 614727
• Molecular Formular: C16H24ClN3O3
• Molecular Mass: 341.83306
• Monoisotopic Mass: 341.15061932
• SMILES: C(=O)(N1CCN(CC1)CCOCCO)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C16H24ClN3O3/c1-13-12-14(17)2-3-15(13)18-16(22)20-6-4-19(5-7-20)8-10-23-11-9-21/h2-3,12,21H,4-11H2,1H3,(H,18,22)
• InChIKey: SGKSPEDZCDSWNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-methylphenyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-2-methylphenyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide
• Synonyms: N-(4-chloro-2-methylphenyl)-4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.54239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32729444
• LogD (pH = 7.4): 1.4731871
• Log P: 1.5522709
• Molar Refractivity: 92.623 cm^3
• Polarizability: 35.01335 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.71
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 6