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

• ChemBase ID: 629861
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H26FN3O3/c1-25-20(16-7-3-4-8-18(16)24-25)22(28)26-11-5-6-15(13-26)21(27)14-9-10-19(29-2)17(23)12-14/h9-10,12,15H,3-8,11,13H2,1-2H3
• InChIKey: QXQCTYAMTJCESM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349361
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9134824
• LogD (pH = 7.4): 2.9135566
• Log P: 2.9135575
• Molar Refractivity: 119.4937 cm^3
• Polarizability: 40.417595 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.9
• LOG S: -4.87
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3