N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 562704
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(N2CCN(Cc3cc(C=C)ccc3)CC2)cc(C(=O)NC2CC2)ccn1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H26N4O/c1-2-17-4-3-5-18(14-17)16-25-10-12-26(13-11-25)21-15-19(8-9-23-21)22(27)24-20-6-7-20/h2-5,8-9,14-15,20H,1,6-7,10-13,16H2,(H,24,27)
• InChIKey: QOKNWZMBKVKGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-2-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• Synonyms: N-cyclopropyl-2-[4-(3-vinylbenzyl)piperazin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.410181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1765802
• LogD (pH = 7.4): 2.8680718
• Log P: 3.3062503
• Molar Refractivity: 110.1785 cm^3
• Polarizability: 41.317097 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -4.33
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6