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

• ChemBase ID: 792824
• Molecular Formular: C19H26ClN3O3S
• Molecular Mass: 411.94604
• Monoisotopic Mass: 411.13834039
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1c(C)nn(c1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H26ClN3O3S/c1-14-18(15(2)22(3)21-14)27(25,26)23-10-8-19(13-24,9-11-23)12-16-4-6-17(20)7-5-16/h4-7,24H,8-13H2,1-3H3
• InChIKey: HBNBHUOQVRWBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1243658
• LogD (pH = 7.4): 2.1244972
• Log P: 2.1244988
• Molar Refractivity: 119.0951 cm^3
• Polarizability: 41.917522 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: 2.75
• LOG S: -4.4
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4