2-(3-carboxypiperazin-1-yl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 836749
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: c1(nc2c(n1C)ccc(C(=O)O)c2)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)c1nc2c(n1C)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H16N4O4/c1-17-11-3-2-8(12(19)20)6-9(11)16-14(17)18-5-4-15-10(7-18)13(21)22/h2-3,6,10,15H,4-5,7H2,1H3,(H,19,20)(H,21,22)
• InChIKey: CYBSNTKWABIWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-carboxypiperazin-1-yl)-1-methyl-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(3-carboxypiperazin-1-yl)-1-methyl-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-(3-carboxypiperazin-1-yl)-1-methyl-1H-benzimidazole-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4025663
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.7439296
• LogD (pH = 7.4): -4.6761928
• Log P: -3.5892045
• Molar Refractivity: 77.6086 cm^3
• Polarizability: 30.43474 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.08
• LOG S: -4.41
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 3