3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 624038
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(CC1)Oc1ccc(F)cc1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN3O2/c1-13-2-7-18-17(12-13)19(23-22-18)20(25)24-10-8-16(9-11-24)26-15-5-3-14(21)4-6-15/h3-6,13,16H,2,7-12H2,1H3,(H,22,23)
• InChIKey: KRLGMKJENZHRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 3-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 3-{[4-(4-fluorophenoxy)-1-piperidinyl]carbonyl}-5-methyl-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.903424
• LogD (pH = 7.4): 2.9034665
• Log P: 2.9035258
• Molar Refractivity: 98.3023 cm^3
• Polarizability: 36.73761 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3