1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 858196
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]nc1C(=O)O)C(=O)O
• InChI: InChI=1S/C14H19N3O4/c1-2-4-14(13(20)21)5-3-6-17(9-14)8-10-7-15-16-11(10)12(18)19/h2,7H,1,3-6,8-9H2,(H,15,16)(H,18,19)(H,20,21)
• InChIKey: TUYJRMOGLIIESR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-carboxy-1H-pyrazol-4-yl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(3-carboxy-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.586936
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.2025023
• LogD (pH = 7.4): -4.5110726
• Log P: -1.3260684
• Molar Refractivity: 77.1473 cm^3
• Polarizability: 29.036148 Å^3
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.69
• LOG S: -4.0
• Polar Surface Area: 106.52 Å^2
• Rotatable Bonds: 6