2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase ID: 575163
• Molecular Formular: C25H36N4O
• Molecular Mass: 408.57954
• Monoisotopic Mass: 408.28891179
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C25H36N4O/c1-20(2)14-21-8-10-22(11-9-21)17-29-13-5-7-24(18-29)27-25(30)19-28(3)16-23-6-4-12-26-15-23/h4,6,8-12,15,20,24H,5,7,13-14,16-19H2,1-3H3,(H,27,30)
• InChIKey: QYLDHOQFEWOSEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC Traditional name: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• Synonyms: N~1~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.360805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026869493
• LogD (pH = 7.4): 2.6463158
• Log P: 3.4899468
• Molar Refractivity: 123.882 cm^3
• Polarizability: 48.28453 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.56
• LOG S: -2.83
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 8