1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 723025
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1nnn(c1C)Cc1ccccc1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H20N4O4/c1-12-14(18-19-21(12)11-13-5-3-2-4-6-13)15(22)20-9-7-17(25,8-10-20)16(23)24/h2-6,25H,7-11H2,1H3,(H,23,24)
• InChIKey: UIQHAVSNMWELBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.130518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6900889
• LogD (pH = 7.4): -2.8046072
• Log P: 0.65229726
• Molar Refractivity: 101.4292 cm^3
• Polarizability: 33.771877 Å^3
• Polar Surface Area: 108.55 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: -1.15
• LOG S: -2.04
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 4