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

• ChemBase ID: 629457
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2c3c(non3)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1cccc2c1non2)n1ccc(n1)C(C)C
• InChI: InChI=1S/C19H23N5O3/c1-13(2)15-6-9-24(20-15)19(18(25)26)7-10-23(11-8-19)12-14-4-3-5-16-17(14)22-27-21-16/h3-6,9,13H,7-8,10-12H2,1-2H3,(H,25,26)
• InChIKey: LCRPFAJYIGQEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8743808
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.15208328
• LogD (pH = 7.4): -0.15733844
• Log P: -0.14666581
• Molar Refractivity: 111.0192 cm^3
• Polarizability: 39.02497 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.71
• LOG S: -6.28
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 5