2-(1H-indazol-3-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 586212
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c(CC(=O)N2CC(C(=O)c3c(OC)cccc3)CCC2)c2c([nH]1)cccc2
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)C(=O)Cc1n[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c1-28-20-11-5-3-9-17(20)22(27)15-7-6-12-25(14-15)21(26)13-19-16-8-2-4-10-18(16)23-24-19/h2-5,8-11,15H,6-7,12-14H2,1H3,(H,23,24)
• InChIKey: DAXIDZNTYCSOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indazol-3-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indazol-3-yl)-1-[3-(2-methoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: [1-(1H-indazol-3-ylacetyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.712257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.785894
• LogD (pH = 7.4): 2.785881
• Log P: 2.7859018
• Molar Refractivity: 107.1325 cm^3
• Polarizability: 42.015575 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.26
• LOG S: -4.32
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 4