2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]phenol

• ChemBase ID: 518702
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(N1CC(c2[nH]ncc2)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H19N3O2/c1-11-13(5-2-6-15(11)20)16(21)19-9-3-4-12(10-19)14-7-8-17-18-14/h2,5-8,12,20H,3-4,9-10H2,1H3,(H,17,18)
• InChIKey: VBFFWLOIEFJEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[3-(1H-pyrazol-5-yl)piperidine-1-carbonyl]phenol
• IUPAC Traditional name: 2-methyl-3-[3-(2H-pyrazol-3-yl)piperidine-1-carbonyl]phenol
• Synonyms: 2-methyl-3-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9398398
• LogD (pH = 7.4): 1.9343816
• Log P: 1.9400716
• Molar Refractivity: 82.2806 cm^3
• Polarizability: 30.416113 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.74
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2