3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indazole

• ChemBase ID: 626384
• Molecular Formular: C20H20FN3O2
• Molecular Mass: 353.3901032
• Monoisotopic Mass: 353.15395512
• SMILES: c1(C(=O)N2C(c3cc(F)ccc3)CCCC2)n[nH]c2c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H20FN3O2/c1-26-15-8-9-17-16(12-15)19(23-22-17)20(25)24-10-3-2-7-18(24)13-5-4-6-14(21)11-13/h4-6,8-9,11-12,18H,2-3,7,10H2,1H3,(H,22,23)
• InChIKey: WXODUJIXXVWGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indazole
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)piperidine-1-carbonyl]-5-methoxy-1H-indazole
• Synonyms: 3-{[2-(3-fluorophenyl)-1-piperidinyl]carbonyl}-5-methoxy-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.392318
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5997815
• LogD (pH = 7.4): 3.5993564
• Log P: 3.5997875
• Molar Refractivity: 97.6773 cm^3
• Polarizability: 37.72189 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: 2.38
• LOG S: -3.81
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3