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

• ChemBase ID: 381116
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2ccccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)Cc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c25-19(12-16-4-2-1-3-5-16)23-9-6-17(7-10-23)20-21-8-11-24(20)13-18-14-26-15-22-18/h1-5,8,11,14-15,17H,6-7,9-10,12-13H2
• InChIKey: TXSHGWOVABBICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5590551
• LogD (pH = 7.4): 2.1867213
• Log P: 2.2141144
• Molar Refractivity: 102.3684 cm^3
• Polarizability: 39.23049 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.58
• LOG S: -3.22
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5