N-(3-cyano-4-ethoxyphenyl)-3-phenylpiperazine-1-carboxamide

• ChemBase ID: 631482
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(N1CC(NCC1)c1ccccc1)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-26-19-9-8-17(12-16(19)13-21)23-20(25)24-11-10-22-18(14-24)15-6-4-3-5-7-15/h3-9,12,18,22H,2,10-11,14H2,1H3,(H,23,25)
• InChIKey: JYIHTFCWJPOBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-ethoxyphenyl)-3-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-ethoxyphenyl)-3-phenylpiperazine-1-carboxamide
• Synonyms: N-(3-cyano-4-ethoxyphenyl)-3-phenylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629159
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9249903
• LogD (pH = 7.4): 2.4131546
• Log P: 2.6283076
• Molar Refractivity: 101.3627 cm^3
• Polarizability: 38.44616 Å^3
• Polar Surface Area: 77.39 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: 2.8
• LOG S: -4.41
• Polar Surface Area: 77.39 Å^2
• Rotatable Bonds: 4