4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

• ChemBase ID: 573761
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C(=O)(N1CCN(Cc2ccc(C(C)(C)C)cc2)CC1)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H27N5O/c1-22(2,3)18-6-4-17(5-7-18)16-26-10-12-27(13-11-26)21(28)25-20-9-8-19(14-23)24-15-20/h4-9,15H,10-13,16H2,1-3H3,(H,25,28)
• InChIKey: YXTDOBAYHHNNKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(4-tert-butylphenyl)methyl]-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide
• Synonyms: 4-(4-tert-butylbenzyl)-N-(6-cyanopyridin-3-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.008525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0114512
• LogD (pH = 7.4): 3.3357663
• Log P: 3.4656858
• Molar Refractivity: 111.9124 cm^3
• Polarizability: 42.326267 Å^3
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -5.07
• Polar Surface Area: 72.26 Å^2
• Rotatable Bonds: 4