5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole

• ChemBase ID: 373108
• Molecular Formular: C20H19FN2O2S
• Molecular Mass: 370.4404632
• Monoisotopic Mass: 370.11512708
• SMILES: n1c(sc2c1cc(C(=O)N1CCC(Oc3cc(F)ccc3)CC1)cc2)C
• Canonical SMILES: Fc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C20H19FN2O2S/c1-13-22-18-11-14(5-6-19(18)26-13)20(24)23-9-7-16(8-10-23)25-17-4-2-3-15(21)12-17/h2-6,11-12,16H,7-10H2,1H3
• InChIKey: GNXGNXHVDWZZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• IUPAC Traditional name: 5-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-2-methyl-1,3-benzothiazole
• Synonyms: 5-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-2-methyl-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3292694
• LogD (pH = 7.4): 3.3294399
• Log P: 3.329442
• Molar Refractivity: 98.6418 cm^3
• Polarizability: 38.625614 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.91
• LOG S: -4.39
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3