1-[2-(methylsulfanyl)benzoyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 709289
• Molecular Formular: C24H27N3OS
• Molecular Mass: 405.55568
• Monoisotopic Mass: 405.1874835
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2c(cn[nH]2)CCc2ccccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1
• InChI: InChI=1S/C24H27N3OS/c1-29-22-10-6-5-9-21(22)24(28)27-15-13-19(14-16-27)23-20(17-25-26-23)12-11-18-7-3-2-4-8-18/h2-10,17,19H,11-16H2,1H3,(H,25,26)
• InChIKey: ITAZAVCMVYKUJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(methylsulfanyl)benzoyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-[2-(methylsulfanyl)benzoyl]-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-[2-(methylthio)benzoyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.210612
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8531036
• LogD (pH = 7.4): 4.853237
• Log P: 4.8532386
• Molar Refractivity: 122.4544 cm^3
• Polarizability: 46.061974 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -6.9
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5