4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid

• ChemBase ID: 713160
• Molecular Formular: C16H17N5O2S
• Molecular Mass: 343.40348
• Monoisotopic Mass: 343.11029581
• SMILES: c1(nc2c(s1)cccc2)N1CC(N(Cc2nc[nH]c2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1Cc1c[nH]cn1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5O2S/c22-15(23)13-9-21(6-5-20(13)8-11-7-17-10-18-11)16-19-12-3-1-2-4-14(12)24-16/h1-4,7,10,13H,5-6,8-9H2,(H,17,18)(H,22,23)
• InChIKey: VRNHGVLUMDBHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid
• Synonyms: 4-(1,3-benzothiazol-2-yl)-1-(1H-imidazol-4-ylmethyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.578738
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8380374
• LogD (pH = 7.4): -0.2042949
• Log P: 0.8666317
• Molar Refractivity: 89.9558 cm^3
• Polarizability: 35.530094 Å^3
• Polar Surface Area: 85.35 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: 0.81
• LOG S: -4.46
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4