1-{[1-(azepane-1-sulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 632043
• Molecular Formular: C15H25N5O4S
• Molecular Mass: 371.4551
• Monoisotopic Mass: 371.16272531
• SMILES: S(=O)(=O)(N1CC(Cn2nnc(c2)C(=O)O)CCC1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C15H25N5O4S/c21-15(22)14-12-18(17-16-14)10-13-6-5-9-20(11-13)25(23,24)19-7-3-1-2-4-8-19/h12-13H,1-11H2,(H,21,22)
• InChIKey: OBRJVUSQABMWSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(azepane-1-sulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(azepane-1-sulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(azepan-1-ylsulfonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0248039
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.839547
• LogD (pH = 7.4): -2.8708375
• Log P: 0.6007925
• Molar Refractivity: 103.5562 cm^3
• Polarizability: 36.216633 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -2.59
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 3