4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 315219
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2ncccn2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccn1)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C17H23N5O2/c1-16(2,3)13-5-10-22(20-13)17(14(23)24)6-11-21(12-7-17)15-18-8-4-9-19-15/h4-5,8-10H,6-7,11-12H2,1-3H3,(H,23,24)
• InChIKey: LFZSCZFIUQJOQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-pyrimidin-2-ylpiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8990204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8235175
• LogD (pH = 7.4): -0.6271411
• Log P: 2.050998
• Molar Refractivity: 101.9396 cm^3
• Polarizability: 34.227127 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.91
• LOG S: -3.69
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4