2-{2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl}-2H-indazole

• ChemBase ID: 701050
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: n1n(cc2c1cccc2)CCN1CCC(Oc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)CCn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H22FN3O/c21-18-6-2-4-8-20(18)25-17-9-11-23(12-10-17)13-14-24-15-16-5-1-3-7-19(16)22-24/h1-8,15,17H,9-14H2
• InChIKey: MQLIUAPSOBTKTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl}-2H-indazole
• IUPAC Traditional name: 2-{2-[4-(2-fluorophenoxy)piperidin-1-yl]ethyl}indazole
• Synonyms: 2-{2-[4-(2-fluorophenoxy)-1-piperidinyl]ethyl}-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7997016
• LogD (pH = 7.4): 2.5648866
• Log P: 3.5899906
• Molar Refractivity: 107.2593 cm^3
• Polarizability: 38.17957 Å^3
• Polar Surface Area: 30.29 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: 3.59
• LOG S: -4.36
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5