3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine

• ChemBase ID: 585825
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-16(14-7-4-3-5-8-14)9-6-10-19(13-16)22(20,21)15-11-17-18(2)12-15/h3-5,7-8,11-12H,6,9-10,13H2,1-2H3
• InChIKey: IEKOJHWTVFCLNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine
• IUPAC Traditional name: 3-methyl-1-(1-methylpyrazol-4-ylsulfonyl)-3-phenylpiperidine
• Synonyms: 3-methyl-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.18163
• LogD (pH = 7.4): 2.1816325
• Log P: 2.1816325
• Molar Refractivity: 98.0194 cm^3
• Polarizability: 34.099274 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.18
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 2