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

• ChemBase ID: 426130
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)/C=C/c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C22H27N3O/c26-21(12-11-18-6-2-1-3-7-18)24-14-5-10-20(17-24)22-23-13-15-25(22)16-19-8-4-9-19/h1-3,6-7,11-13,15,19-20H,4-5,8-10,14,16-17H2/b12-11+
• InChIKey: MLBPWQLKSFOKRS-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• Synonyms: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(2E)-3-phenyl-2-propenoyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.39
• LOG S: -4.64
• Polar Surface Area: 38.13 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9888842
• LogD (pH = 7.4): 3.6267388
• Log P: 3.655522
• Molar Refractivity: 105.1529 cm^3
• Polarizability: 40.18692 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5