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

• ChemBase ID: 376089
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-2-20-23-13-17-25(20)16-12-22(28)26-14-10-18(11-15-26)8-9-21(27)24-19-6-4-3-5-7-19/h3-7,13,17-18H,2,8-12,14-16H2,1H3,(H,24,27)
• InChIKey: AFRQTMKSSFSAJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.203858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4040856
• LogD (pH = 7.4): 2.2011006
• Log P: 2.3980408
• Molar Refractivity: 111.212 cm^3
• Polarizability: 42.275337 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.14
• LOG S: -5.04
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7