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

• ChemBase ID: 407091
• Molecular Formular: C14H18N6O5
• Molecular Mass: 350.32992
• Monoisotopic Mass: 350.13386771
• SMILES: c1(nnn(c1)CC1CN(C(=O)CN2C(=O)NC(=O)C2)CCC1)C(=O)O
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H18N6O5/c21-11-7-19(14(25)15-11)8-12(22)18-3-1-2-9(4-18)5-20-6-10(13(23)24)16-17-20/h6,9H,1-5,7-8H2,(H,23,24)(H,15,21,25)
• InChIKey: VHHKOUQARVCAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0243962
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.146067
• LogD (pH = 7.4): -5.179917
• Log P: -1.7056942
• Molar Refractivity: 94.0278 cm^3
• Polarizability: 31.344341 Å^3
• Polar Surface Area: 137.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.47
• LOG S: -1.81
• Polar Surface Area: 137.73 Å^2
• Rotatable Bonds: 5