4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazine-2-carboxylic acid

• ChemBase ID: 410809
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1c(sc2c1cccc2)CCC(=O)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CCc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H17N3O3S/c19-14(18-8-7-16-11(9-18)15(20)21)6-5-13-17-10-3-1-2-4-12(10)22-13/h1-4,11,16H,5-9H2,(H,20,21)
• InChIKey: YTAYCSVBOMKTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazine-2-carboxylic acid
• Synonyms: 4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3727356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5791119
• LogD (pH = 7.4): -1.697558
• Log P: -1.5786842
• Molar Refractivity: 80.6636 cm^3
• Polarizability: 32.893726 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -4.82
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4