N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide

• ChemBase ID: 513352
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: C(=O)(C(c1ccccc1)(C)C)NCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C18H28N2O/c1-4-20-12-8-9-15(14-20)13-19-17(21)18(2,3)16-10-6-5-7-11-16/h5-7,10-11,15H,4,8-9,12-14H2,1-3H3,(H,19,21)
• InChIKey: NEQUDIWDUYHBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide
• IUPAC Traditional name: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide
• Synonyms: N-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.089909
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27865443
• LogD (pH = 7.4): 1.2075762
• Log P: 3.0124998
• Molar Refractivity: 88.0789 cm^3
• Polarizability: 34.453022 Å^3
• Polar Surface Area: 32.34 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: 2.59
• LOG S: -3.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5