{3-benzyl-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methanol

• ChemBase ID: 485771
• Molecular Formular: C19H27N3O3S
• Molecular Mass: 377.50098
• Monoisotopic Mass: 377.17731274
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(Cc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3S/c1-15-18(16(2)21(3)20-15)26(24,25)22-11-7-10-19(13-22,14-23)12-17-8-5-4-6-9-17/h4-6,8-9,23H,7,10-14H2,1-3H3
• InChIKey: NSJSMPJDJHKDEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-benzyl-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl}methanol
• IUPAC Traditional name: [3-benzyl-1-(trimethylpyrazol-4-ylsulfonyl)piperidin-3-yl]methanol
• Synonyms: {3-benzyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.058037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6762285
• LogD (pH = 7.4): 1.6763599
• Log P: 1.6763616
• Molar Refractivity: 114.1363 cm^3
• Polarizability: 40.09586 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.04
• LOG S: -3.69
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4