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

• ChemBase ID: 413224
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C20H24FN3O/c1-23-18-11-3-2-9-16(18)19(22-23)20(25)24-12-5-4-10-17(24)14-7-6-8-15(21)13-14/h6-8,13,17H,2-5,9-12H2,1H3
• InChIKey: PXVDWXJHTPDBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.078602
• LogD (pH = 7.4): 4.0786047
• Log P: 4.0786047
• Molar Refractivity: 107.6161 cm^3
• Polarizability: 35.95628 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.49
• LOG S: -3.82
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2