1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 501080
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc2c1non2)n1cccn1
• InChI: InChI=1S/C16H17N5O3/c22-15(23)16(21-8-2-7-17-21)5-9-20(10-6-16)11-12-3-1-4-13-14(12)19-24-18-13/h1-4,7-8H,5-6,9-11H2,(H,22,23)
• InChIKey: ZDVDEBIPUSOOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6865206
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5253472
• LogD (pH = 7.4): -1.5333477
• Log P: -1.5219644
• Molar Refractivity: 97.2263 cm^3
• Polarizability: 33.59475 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.38
• LOG S: -4.84
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4