1-(6-chloro-1,3-benzothiazol-2-yl)-N-(thiolan-3-yl)piperidin-4-amine

• ChemBase ID: 675489
• Molecular Formular: C16H20ClN3S2
• Molecular Mass: 353.9331
• Monoisotopic Mass: 353.07871734
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(NC2CCSC2)CC1
• Canonical SMILES: Clc1ccc2c(c1)sc(n2)N1CCC(CC1)NC1CSCC1
• InChI: InChI=1S/C16H20ClN3S2/c17-11-1-2-14-15(9-11)22-16(19-14)20-6-3-12(4-7-20)18-13-5-8-21-10-13/h1-2,9,12-13,18H,3-8,10H2
• InChIKey: DMLMPZWWOYVYKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(thiolan-3-yl)piperidin-4-amine
• IUPAC Traditional name: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(thiolan-3-yl)piperidin-4-amine
• Synonyms: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-(tetrahydro-3-thienyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5678094
• LogD (pH = 7.4): 1.2214395
• Log P: 3.7903616
• Molar Refractivity: 95.7335 cm^3
• Polarizability: 38.31794 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -3.39
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3