8-(6-chloro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 529248
• Molecular Formular: C14H15ClN4OS
• Molecular Mass: 322.8131
• Monoisotopic Mass: 322.0655098
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C14H15ClN4OS/c15-9-1-2-10-12(7-9)21-14(17-10)19-6-5-18-4-3-16-13(20)11(18)8-19/h1-2,7,11H,3-6,8H2,(H,16,20)
• InChIKey: CJHHTAZUDFCBNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-chloro-1,3-benzothiazol-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(6-chloro-1,3-benzothiazol-2-yl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-(6-chloro-1,3-benzothiazol-2-yl)hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.182008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1233568
• LogD (pH = 7.4): 2.2894857
• Log P: 2.292078
• Molar Refractivity: 82.4653 cm^3
• Polarizability: 32.80847 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -4.22
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 1