6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 570409
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C20H21N5O2/c26-19-11-18(21-14-22-19)17-6-2-8-24(13-17)20(27)16-5-1-4-15(10-16)12-25-9-3-7-23-25/h1,3-5,7,9-11,14,17H,2,6,8,12-13H2,(H,21,22,26)
• InChIKey: MUEIAHWCBXWEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 6-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 6-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721424
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.347807
• LogD (pH = 7.4): 2.3479111
• Log P: 2.347933
• Molar Refractivity: 113.6382 cm^3
• Polarizability: 38.22152 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: 1.41
• LOG S: -3.05
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4