6-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 406117
• Molecular Formular: C19H17ClN2O2S
• Molecular Mass: 372.86848
• Monoisotopic Mass: 372.06992647
• SMILES: C(=O)(N1CCC(Oc2c(Cl)cccc2)CC1)c1cc2scnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCC(CC1)Oc1ccccc1Cl
• InChI: InChI=1S/C19H17ClN2O2S/c20-15-3-1-2-4-17(15)24-14-7-9-22(10-8-14)19(23)13-5-6-16-18(11-13)25-12-21-16/h1-6,11-12,14H,7-10H2
• InChIKey: HVOVCTDIUOEQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 6-[4-(2-chlorophenoxy)piperidine-1-carbonyl]-1,3-benzothiazole
• Synonyms: 6-{[4-(2-chlorophenoxy)-1-piperidinyl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6676466
• LogD (pH = 7.4): 3.6677191
• Log P: 3.66772
• Molar Refractivity: 98.7895 cm^3
• Polarizability: 39.095985 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: 2.96
• LOG S: -4.45
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3