3-(4-fluorophenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase ID: 397211
• Molecular Formular: C19H19FN4O2
• Molecular Mass: 354.3781632
• Monoisotopic Mass: 354.14920409
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C19H19FN4O2/c20-15-4-6-16(7-5-15)26-13-14-3-1-9-23(12-14)19(25)17-11-22-24-10-2-8-21-18(17)24/h2,4-8,10-11,14H,1,3,9,12-13H2
• InChIKey: XREUVGWLRDHEMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(4-fluorophenoxymethyl)-1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• Synonyms: 3-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}carbonyl)pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.248032
• LogD (pH = 7.4): 2.2480357
• Log P: 2.2480357
• Molar Refractivity: 105.5652 cm^3
• Polarizability: 35.526382 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.42
• LOG S: -2.14
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 4