3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-1H-indazole

• ChemBase ID: 406291
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O4/c1-28-18-10-9-14(12-19(18)29-2)21(26)15-6-5-11-25(13-15)22(27)20-16-7-3-4-8-17(16)23-24-20/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,23,24)
• InChIKey: XRUOKSMZPQMQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-1H-indazole
• Synonyms: (3,4-dimethoxyphenyl)[1-(1H-indazol-3-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.198065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6480563
• LogD (pH = 7.4): 2.647391
• Log P: 2.648065
• Molar Refractivity: 109.5443 cm^3
• Polarizability: 42.48771 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.98
• LOG S: -4.09
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 3