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

• ChemBase ID: 443782
• Molecular Formular: C20H21FN4OS
• Molecular Mass: 384.4703432
• Monoisotopic Mass: 384.14201053
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)Cc1ccccc1F
• InChI: InChI=1S/C20H21FN4OS/c21-18-6-2-1-4-15(18)10-19(26)24-8-3-5-16(11-24)20-22-7-9-25(20)12-17-13-27-14-23-17/h1-2,4,6-7,9,13-14,16H,3,5,8,10-12H2
• InChIKey: QLYAJQBERVQYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8716666
• LogD (pH = 7.4): 2.4868937
• Log P: 2.5127237
• Molar Refractivity: 102.4308 cm^3
• Polarizability: 38.923977 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: 1.68
• LOG S: -3.44
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5