3-(3-methylbut-2-en-1-yl)-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 542031
• Molecular Formular: C14H21N5O3
• Molecular Mass: 307.34824
• Monoisotopic Mass: 307.16443956
• SMILES: n1(nncn1)CC(=O)N1CC(C(=O)O)(CC=C(C)C)CCC1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)Cn1nncn1)C(=O)O)C
• InChI: InChI=1S/C14H21N5O3/c1-11(2)4-6-14(13(21)22)5-3-7-18(9-14)12(20)8-19-16-10-15-17-19/h4,10H,3,5-9H2,1-2H3,(H,21,22)
• InChIKey: SZYFKSDQXWLLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[2-(2H-1,2,3,4-tetrazol-2-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-[2-(1,2,3,4-tetrazol-2-yl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methyl-2-buten-1-yl)-1-(2H-tetrazol-2-ylacetyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9710717
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5623395
• LogD (pH = 7.4): -2.2004917
• Log P: 0.97493523
• Molar Refractivity: 92.8558 cm^3
• Polarizability: 30.177097 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.1
• LOG S: -3.23
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5