1-(9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 477746
• Molecular Formular: C14H15N7O2
• Molecular Mass: 313.3146
• Monoisotopic Mass: 313.12872276
• SMILES: C1(n2nccc2)(C(=O)O)CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc2c1nc[nH]2)n1cccn1
• InChI: InChI=1S/C14H15N7O2/c22-13(23)14(21-5-1-4-19-21)2-6-20(7-3-14)12-10-11(16-8-15-10)17-9-18-12/h1,4-5,8-9H,2-3,6-7H2,(H,22,23)(H,15,16,17,18)
• InChIKey: CLPJKYYQNDUGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(9H-purin-6-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(9H-purin-6-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4548001
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7253377
• LogD (pH = 7.4): -3.0188248
• Log P: -1.212143
• Molar Refractivity: 92.8763 cm^3
• Polarizability: 30.651743 Å^3
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.79
• LOG S: -1.76
• Polar Surface Area: 112.82 Å^2
• Rotatable Bonds: 3