3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 704324
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: C1(C(=O)O)(CN(Cc2nn[nH]c2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c[nH]nn1)C(=O)O
• InChI: InChI=1S/C12H20N4O3/c1-19-6-4-12(11(17)18)3-2-5-16(9-12)8-10-7-13-15-14-10/h7H,2-6,8-9H2,1H3,(H,17,18)(H,13,14,15)
• InChIKey: ZOUWMEMLLSLTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(1H-1,2,3-triazol-4-ylmethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1433415
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.361006
• LogD (pH = 7.4): -2.4821005
• Log P: -2.3631737
• Molar Refractivity: 70.1327 cm^3
• Polarizability: 26.75094 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.02
• LOG S: -3.24
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6