3-(2-methoxyethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid

• ChemBase ID: 741178
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)c1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-24-11-9-16(14(22)23)8-5-10-20(12-16)15-17-18-19-21(15)13-6-3-2-4-7-13/h2-4,6-7H,5,8-12H2,1H3,(H,22,23)
• InChIKey: JMBDPXZKOFBXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0505257
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7779684
• LogD (pH = 7.4): -0.89036787
• Log P: 2.239013
• Molar Refractivity: 90.9046 cm^3
• Polarizability: 33.88087 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.16
• LOG S: -2.21
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 6