2-amino-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-4-carboxamide

• ChemBase ID: 830579
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C(=O)(NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)c1cc(ncc1)N
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1ccnc(c1)N)C
• InChI: InChI=1S/C22H30N4O/c1-16(2)12-17-5-7-18(8-6-17)14-26-11-3-4-20(15-26)25-22(27)19-9-10-24-21(23)13-19/h5-10,13,16,20H,3-4,11-12,14-15H2,1-2H3,(H2,23,24)(H,25,27)
• InChIKey: NIBNCHTYXSWSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyridine-4-carboxamide
• Synonyms: 2-amino-N-[1-(4-isobutylbenzyl)-3-piperidinyl]isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.436535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9638247
• LogD (pH = 7.4): 2.8193197
• Log P: 3.4936814
• Molar Refractivity: 111.5248 cm^3
• Polarizability: 42.13806 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.5
• LOG S: -4.27
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5