3-{1-[(2-ethylphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 841858
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(Cc2c(CC)cccc2)CC(CCC(=O)N)CCC1
• Canonical SMILES: CCc1ccccc1CN1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C17H26N2O/c1-2-15-7-3-4-8-16(15)13-19-11-5-6-14(12-19)9-10-17(18)20/h3-4,7-8,14H,2,5-6,9-13H2,1H3,(H2,18,20)
• InChIKey: INUWXFUYCGMGDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethylphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-{1-[(2-ethylphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: 3-[1-(2-ethylbenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.465343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.50491667
• LogD (pH = 7.4): 0.86132824
• Log P: 2.8499246
• Molar Refractivity: 83.5461 cm^3
• Polarizability: 32.527542 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.27
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 6