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

• ChemBase ID: 709059
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(CC(Nc2nccc(C(=O)NC)c2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CNC(=O)c1ccnc(c1)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)13-18-6-8-19(9-7-18)15-27-12-4-5-21(16-27)26-22-14-20(10-11-25-22)23(28)24-3/h6-11,14,17,21H,4-5,12-13,15-16H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: UISDABWAAOBDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86662495
• LogD (pH = 7.4): 2.6118603
• Log P: 3.7953854
• Molar Refractivity: 117.0182 cm^3
• Polarizability: 43.98149 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.04
• LOG S: -5.42
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7