3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid

• ChemBase ID: 399397
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C(C)C)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(=CCC1(CCCN(C1)C(=O)c1ccccc1c1nnn[nH]1)C(=O)O)C
• InChI: InChI=1S/C19H23N5O3/c1-13(2)8-10-19(18(26)27)9-5-11-24(12-19)17(25)15-7-4-3-6-14(15)16-20-22-23-21-16/h3-4,6-8H,5,9-12H2,1-2H3,(H,26,27)(H,20,21,22,23)
• InChIKey: CNTMNZBQNKWKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid
• Synonyms: 3-(3-methylbut-2-en-1-yl)-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.851697
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.018372195
• LogD (pH = 7.4): -2.1020749
• Log P: 2.5519764
• Molar Refractivity: 114.2225 cm^3
• Polarizability: 38.327396 Å^3
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.69
• LOG S: -3.34
• Polar Surface Area: 112.07 Å^2
• Rotatable Bonds: 5