N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 428690
• Molecular Formular: C18H22FN5S
• Molecular Mass: 359.4641832
• Monoisotopic Mass: 359.15799495
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H22FN5S/c1-12-16-17(23(2)22-12)21-18(25-16)20-14-7-5-9-24(11-14)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,5,7,9-11H2,1-2H3,(H,20,21)
• InChIKey: YRVLQMOOFZLCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[(2-fluorophenyl)methyl]piperidin-3-amine
• Synonyms: N-[1-(2-fluorobenzyl)piperidin-3-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0917649
• LogD (pH = 7.4): 2.7710528
• Log P: 3.192127
• Molar Refractivity: 110.5521 cm^3
• Polarizability: 37.527794 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.35
• LOG S: -3.67
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 4