5-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 716304
• Molecular Formular: C20H19FN2O2S
• Molecular Mass: 370.4404632
• Monoisotopic Mass: 370.11512708
• SMILES: N1(C(=O)c2cc3ncsc3cc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C20H19FN2O2S/c21-16-4-6-17(7-5-16)25-12-14-2-1-9-23(11-14)20(24)15-3-8-19-18(10-15)22-13-26-19/h3-8,10,13-14H,1-2,9,11-12H2
• InChIKey: SAFRABSGEATMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7085118
• LogD (pH = 7.4): 3.7085345
• Log P: 3.7085347
• Molar Refractivity: 98.9203 cm^3
• Polarizability: 38.708298 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: 2.89
• LOG S: -4.37
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4