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

• ChemBase ID: 425615
• Molecular Formular: C14H19N5O5S
• Molecular Mass: 369.39616
• Monoisotopic Mass: 369.11068973
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Cn2nnc(c2)C(=O)O)CCC1
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H19N5O5S/c1-9-13(10(2)24-16-9)25(22,23)19-5-3-4-11(7-19)6-18-8-12(14(20)21)15-17-18/h8,11H,3-7H2,1-2H3,(H,20,21)
• InChIKey: PQUKOTQADCZSJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-({1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0250368
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3157794
• LogD (pH = 7.4): -3.3470674
• Log P: 0.12456301
• Molar Refractivity: 99.5773 cm^3
• Polarizability: 33.589584 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.62
• LOG S: -2.42
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 4