4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine

• ChemBase ID: 656285
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: C1(=C(C1C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C)c1ccccc1
• Canonical SMILES: O=C(C1C(=C1C)c1ccccc1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H29N3O/c1-17-21(19-8-3-2-4-9-19)22(17)24(28)26-13-10-20(11-14-26)23-25-12-15-27(23)16-18-6-5-7-18/h2-4,8-9,12,15,18,20,22H,5-7,10-11,13-14,16H2,1H3
• InChIKey: OQEAVNBHQMHDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine
• IUPAC Traditional name: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(2-methyl-3-phenylcycloprop-2-ene-1-carbonyl)piperidine
• Synonyms: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2-methyl-3-phenylcycloprop-2-en-1-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.636965
• LogD (pH = 7.4): 3.2867997
• Log P: 3.317317
• Molar Refractivity: 112.0655 cm^3
• Polarizability: 43.140892 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.72
• LOG S: -5.11
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5