1-{[1-(2-amino-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 645538
• Molecular Formular: C17H18N6O3S
• Molecular Mass: 386.42822
• Monoisotopic Mass: 386.11610947
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc3nc(sc3cc2)N)CCC1)C(=O)O
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C17H18N6O3S/c18-17-19-12-6-11(3-4-14(12)27-17)15(24)22-5-1-2-10(7-22)8-23-9-13(16(25)26)20-21-23/h3-4,6,9-10H,1-2,5,7-8H2,(H2,18,19)(H,25,26)
• InChIKey: MGBIGYJSFRXIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-amino-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(2-amino-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(2-amino-1,3-benzothiazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9300082
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.74234873
• LogD (pH = 7.4): -1.7976136
• Log P: 0.7492051
• Molar Refractivity: 110.559 cm^3
• Polarizability: 37.861008 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.13
• LOG S: -2.98
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 4