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

• ChemBase ID: 667927
• Molecular Formular: C23H31N3O
• Molecular Mass: 365.51174
• Monoisotopic Mass: 365.24671263
• SMILES: N1(CC(NC(=O)Cc2cnccc2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3O/c1-18(2)13-19-7-9-20(10-8-19)16-26-12-4-6-22(17-26)25-23(27)14-21-5-3-11-24-15-21/h3,5,7-11,15,18,22H,4,6,12-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: SZYQSEFBJGXZTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.455568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.053393
• LogD (pH = 7.4): 2.897424
• Log P: 3.7083151
• Molar Refractivity: 110.5623 cm^3
• Polarizability: 43.07179 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.03
• LOG S: -4.12
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6