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

• ChemBase ID: 551100
• Molecular Formular: C15H20N6O4
• Molecular Mass: 348.3571
• Monoisotopic Mass: 348.15460315
• SMILES: c1(nnn(c1)CC1CN(C(=O)Nc2c(onc2C)C)CCC1)C(=O)O
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)C(=O)O)Nc1c(C)noc1C
• InChI: InChI=1S/C15H20N6O4/c1-9-13(10(2)25-18-9)16-15(24)20-5-3-4-11(6-20)7-21-8-12(14(22)23)17-19-21/h8,11H,3-7H2,1-2H3,(H,16,24)(H,22,23)
• InChIKey: LIVIHSVZOZMUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0285425
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.017659
• LogD (pH = 7.4): -3.0491328
• Log P: 0.42269707
• Molar Refractivity: 100.9591 cm^3
• Polarizability: 32.418087 Å^3
• Polar Surface Area: 126.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.44
• LOG S: -2.67
• Polar Surface Area: 126.38 Å^2
• Rotatable Bonds: 4