2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(propan-2-yl)acetamide

• ChemBase ID: 399729
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1CCCC(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C19H28N2O2/c1-14(2)20-18(22)19(23)21-12-6-8-16(13-21)10-11-17-9-5-4-7-15(17)3/h4-5,7,9,14,16H,6,8,10-13H2,1-3H3,(H,20,22)
• InChIKey: IODVJHJKQBSDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxo-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}-2-oxoacetamide
• Synonyms: N-isopropyl-2-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.268539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.318476
• LogD (pH = 7.4): 3.3184755
• Log P: 3.318476
• Molar Refractivity: 92.8923 cm^3
• Polarizability: 35.801903 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.25
• LOG S: -4.28
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5