1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methoxyphenoxymethyl)piperidine

• ChemBase ID: 747172
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n12c(N3CC(COc4ccc(cc4)OC)CCC3)cc(nc1ccn2)CC
• Canonical SMILES: CCc1cc(N2CCCC(C2)COc2ccc(cc2)OC)n2c(n1)ccn2
• InChI: InChI=1S/C21H26N4O2/c1-3-17-13-21(25-20(23-17)10-11-22-25)24-12-4-5-16(14-24)15-27-19-8-6-18(26-2)7-9-19/h6-11,13,16H,3-5,12,14-15H2,1-2H3
• InChIKey: SQDLXWSJLQCGPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3-(4-methoxyphenoxymethyl)piperidine
• Synonyms: 5-ethyl-7-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.678864
• LogD (pH = 7.4): 3.6789103
• Log P: 3.678911
• Molar Refractivity: 115.8405 cm^3
• Polarizability: 40.23393 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.99
• LOG S: -5.28
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 6