N-(2-ethylphenyl)-3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

• ChemBase ID: 584836
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1cn(cc1)CC1CN(CCC(=O)Nc2c(CC)cccc2)CCC1
• Canonical SMILES: CCc1ccccc1NC(=O)CCN1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H28N4O/c1-2-18-7-3-4-8-19(18)22-20(25)9-12-23-11-5-6-17(14-23)15-24-13-10-21-16-24/h3-4,7-8,10,13,16-17H,2,5-6,9,11-12,14-15H2,1H3,(H,22,25)
• InChIKey: GTDJYCBIRBSFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]propanamide
• Synonyms: N-(2-ethylphenyl)-3-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0599416
• LogD (pH = 7.4): 0.55865633
• Log P: 2.7147036
• Molar Refractivity: 102.7833 cm^3
• Polarizability: 38.83422 Å^3
• Polar Surface Area: 50.16 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: 2.47
• LOG S: -3.79
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7