3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide

• ChemBase ID: 583683
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)Nc2ccccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-2-24-15-12-21-19(24)16-23-13-10-17(11-14-23)8-9-20(25)22-18-6-4-3-5-7-18/h3-7,12,15,17H,2,8-11,13-14,16H2,1H3,(H,22,25)
• InChIKey: SSYLJBMLOZSNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• IUPAC Traditional name: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}-N-phenylpropanamide
• Synonyms: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}-N-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.56702566
• LogD (pH = 7.4): 2.1559303
• Log P: 2.5904057
• Molar Refractivity: 102.3631 cm^3
• Polarizability: 38.910065 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: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -4.12
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6