2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase ID: 351346
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H26N4O/c27-22(20-13-17-7-1-2-9-19(17)24-20)26-11-4-8-18(15-26)21-23-10-12-25(21)14-16-5-3-6-16/h1-2,7,9-10,12-13,16,18,24H,3-6,8,11,14-15H2
• InChIKey: ZKQMCXYNEWYUJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC Traditional name: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• Synonyms: 2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.329205
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5023906
• LogD (pH = 7.4): 3.14024
• Log P: 3.1690278
• Molar Refractivity: 106.3712 cm^3
• Polarizability: 41.667637 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.64
• LOG S: -3.24
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4