2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

• ChemBase ID: 508542
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1[nH]c2c(c1=O)cccc2)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H26N4O2/c27-21(16-26-22(28)19-10-4-5-11-20(19)24-26)23-12-14-25-13-6-9-18(15-25)17-7-2-1-3-8-17/h1-5,7-8,10-11,18,24H,6,9,12-16H2,(H,23,27)
• InChIKey: FRLBDCHVRYHHNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide
• Synonyms: 2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.059666
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.26868325
• LogD (pH = 7.4): 2.0290327
• Log P: 2.951093
• Molar Refractivity: 111.1869 cm^3
• Polarizability: 41.66213 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -4.0