1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 406229
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)C(CCCC)C)CC1
• Canonical SMILES: CCCCC(C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C16H25N3O3/c1-3-4-6-13(2)14(20)18-11-7-16(8-12-18,15(21)22)19-10-5-9-17-19/h5,9-10,13H,3-4,6-8,11-12H2,1-2H3,(H,21,22)
• InChIKey: QYHWODBYPHCNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-methylhexanoyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(2-methylhexanoyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8233733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24951872
• LogD (pH = 7.4): -1.3176296
• Log P: 1.8432791
• Molar Refractivity: 93.8125 cm^3
• Polarizability: 32.100666 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -3.45
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 6