1-(5-methyl-1,3-benzoxazol-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 598655
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(nc2c(o1)ccc(c2)C)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C17H18N4O3/c1-12-3-4-14-13(11-12)19-16(24-14)20-9-5-17(6-10-20,15(22)23)21-8-2-7-18-21/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: ZCPGOLDWUBNGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3-benzoxazol-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(5-methyl-1,3-benzoxazol-2-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(5-methyl-1,3-benzoxazol-2-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0372467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0901577
• LogD (pH = 7.4): -0.57117724
• Log P: 2.5694537
• Molar Refractivity: 98.215 cm^3
• Polarizability: 33.969055 Å^3
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -3.5
• Polar Surface Area: 84.39 Å^2
• Rotatable Bonds: 3