1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(ethanesulfonyl)ethyl]piperidin-4-amine

• ChemBase ID: 621034
• Molecular Formular: C16H22ClN3O2S2
• Molecular Mass: 387.94778
• Monoisotopic Mass: 387.08419664
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(CC1)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C16H22ClN3O2S2/c1-2-24(21,22)10-7-18-13-5-8-20(9-6-13)16-19-14-4-3-12(17)11-15(14)23-16/h3-4,11,13,18H,2,5-10H2,1H3
• InChIKey: KTFLQPYIQDLPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(ethanesulfonyl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(ethanesulfonyl)ethyl]piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(ethylsulfonyl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5959153
• LogD (pH = 7.4): 0.9928695
• Log P: 2.3422582
• Molar Refractivity: 98.7248 cm^3
• Polarizability: 40.181625 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.05
• LOG S: -2.77