6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 339763
• Molecular Formular: C20H19FN2O2S
• Molecular Mass: 370.4404632
• Monoisotopic Mass: 370.11512708
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H19FN2O2S/c21-16-4-1-5-17(10-16)25-12-14-3-2-8-23(11-14)20(24)15-6-7-18-19(9-15)26-13-22-18/h1,4-7,9-10,13-14H,2-3,8,11-12H2
• InChIKey: HCUDEKCJHCGUJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[3-(3-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-({3-[(3-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7084613
• LogD (pH = 7.4): 3.708534
• Log P: 3.7085347
• Molar Refractivity: 98.9203 cm^3
• Polarizability: 38.710503 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.34
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4