4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 337314
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C1(n2nc(cc2)C(C)(C)C)(C(=O)O)CCN(c2nc(C(O)C)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cccc(n1)C(O)C)n1ccc(n1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(25)15-6-5-7-17(21-15)23-12-9-20(10-13-23,18(26)27)24-11-8-16(22-24)19(2,3)4/h5-8,11,14,25H,9-10,12-13H2,1-4H3,(H,26,27)
• InChIKey: FRLMAZIOHYVIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(3-tert-butylpyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-(3-tert-butyl-1H-pyrazol-1-yl)-1-[6-(1-hydroxyethyl)pyridin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7020743
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.1530538
• LogD (pH = 7.4): 0.055639163
• Log P: 1.2324607
• Molar Refractivity: 114.2735 cm^3
• Polarizability: 39.4061 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -2.91
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 5