2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase ID: 715212
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C19H23ClN4O/c1-3-21-19(25)16-5-4-8-22-18(16)24-11-9-23(10-12-24)17-13-15(20)7-6-14(17)2/h4-8,13H,3,9-12H2,1-2H3,(H,21,25)
• InChIKey: AZYVGTSLVLTMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC Traditional name: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• Synonyms: 2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-N-ethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6054504
• LogD (pH = 7.4): 3.7428136
• Log P: 3.744905
• Molar Refractivity: 103.7615 cm^3
• Polarizability: 38.08954 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.07
• LOG S: -5.3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4