3-benzoyl-1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine

• ChemBase ID: 547319
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n12c(N3CC(C(=O)c4ccccc4)CCC3)cc(nc1ccn2)COC
• Canonical SMILES: COCc1cc(N2CCCC(C2)C(=O)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C20H22N4O2/c1-26-14-17-12-19(24-18(22-17)9-10-21-24)23-11-5-8-16(13-23)20(25)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13-14H2,1H3
• InChIKey: KSXUCBIRGSBTDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• IUPAC Traditional name: 3-benzoyl-1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidine
• Synonyms: {1-[5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.267883
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7907822
• LogD (pH = 7.4): 2.790813
• Log P: 2.7908132
• Molar Refractivity: 110.5454 cm^3
• Polarizability: 37.858932 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.49
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 5