1-cyclobutanecarbonyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase ID: 548862
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCCn2c(ncc2)CC)CC1
• Canonical SMILES: CCc1nccn1CCCNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-17-20-10-14-22(17)11-4-9-21-18(24)15-7-12-23(13-8-15)19(25)16-5-3-6-16/h10,14-16H,2-9,11-13H2,1H3,(H,21,24)
• InChIKey: SMYNQGQWVGBSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclobutanecarbonyl-N-[3-(2-ethylimidazol-1-yl)propyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclobutylcarbonyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.795217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.07271299
• LogD (pH = 7.4): 0.723735
• Log P: 0.92176
• Molar Refractivity: 97.2338 cm^3
• Polarizability: 37.49942 Å^3
• Polar Surface Area: 67.23 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: 0.59
• LOG S: -2.23
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 7