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

• ChemBase ID: 650092
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c2c(n[nH]1)CCC(C2)C)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)C(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-14-7-8-18-17(13-14)20(23-22-18)21(25)24-11-9-16(10-12-24)26-19-6-4-3-5-15(19)2/h3-6,14,16H,7-13H2,1-2H3,(H,22,23)
• InChIKey: RSGISTZUIOJVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.262536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2741435
• LogD (pH = 7.4): 3.274186
• Log P: 3.2742453
• Molar Refractivity: 103.1271 cm^3
• Polarizability: 38.81317 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.16
• LOG S: -4.48
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3