2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 319291
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: N1(c2cc(C(=O)N)ccn2)CCN(C2CC(CC(C2)(C)C)(C)C)CC1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCN(CC1)C1CC(C)(C)CC(C1)(C)C
• InChI: InChI=1S/C20H32N4O/c1-19(2)12-16(13-20(3,4)14-19)23-7-9-24(10-8-23)17-11-15(18(21)25)5-6-22-17/h5-6,11,16H,7-10,12-14H2,1-4H3,(H2,21,25)
• InChIKey: IRAMTIOKOHRJGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]pyridine-4-carboxamide
• Synonyms: 2-[4-(3,3,5,5-tetramethylcyclohexyl)piperazin-1-yl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.216087
• LogD (pH = 7.4): 1.1845305
• Log P: 3.1292377
• Molar Refractivity: 102.8333 cm^3
• Polarizability: 39.25302 Å^3
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.75
• LOG S: -4.91
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 3