1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}hexan-1-one

• ChemBase ID: 417735
• Molecular Formular: C19H31N3O
• Molecular Mass: 317.46894
• Monoisotopic Mass: 317.24671263
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCCCC)CCC1
• Canonical SMILES: CCCCCC(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H31N3O/c1-2-3-4-10-18(23)21-12-6-9-17(15-21)19-20-11-13-22(19)14-16-7-5-8-16/h11,13,16-17H,2-10,12,14-15H2,1H3
• InChIKey: OXXKHKZNVSWZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}hexan-1-one
• IUPAC Traditional name: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}hexan-1-one
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-hexanoylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6636925
• LogD (pH = 7.4): 3.3015485
• Log P: 3.330332
• Molar Refractivity: 93.1666 cm^3
• Polarizability: 36.2753 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.51
• LOG S: -4.51
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 7