N-(2-chloro-6-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

• ChemBase ID: 678584
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: C(=O)(Nc1c(Cl)cccc1C)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C16H24ClN3O2/c1-13-5-3-6-14(17)15(13)18-16(21)20-10-8-19(9-11-20)7-4-12-22-2/h3,5-6H,4,7-12H2,1-2H3,(H,18,21)
• InChIKey: ZJTFWYHLDDJQSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-6-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-6-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide
• Synonyms: N-(2-chloro-6-methylphenyl)-4-(3-methoxypropyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.144913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39674258
• LogD (pH = 7.4): 1.9957407
• Log P: 2.3023326
• Molar Refractivity: 91.1961 cm^3
• Polarizability: 34.3816 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.28
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5