2-phenoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 384166
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)COc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)COc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c25-19(13-26-18-6-2-1-3-7-18)23-9-4-5-16(11-23)20-21-8-10-24(20)12-17-14-27-15-22-17/h1-3,6-8,10,14-16H,4-5,9,11-13H2
• InChIKey: OHIZCGVOMZOUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-phenoxy-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• Synonyms: 1-(phenoxyacetyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4115285
• LogD (pH = 7.4): 2.0267556
• Log P: 2.0525856
• Molar Refractivity: 103.4546 cm^3
• Polarizability: 39.924828 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -3.06
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6