1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-chlorophenyl)piperidin-4-ol

• ChemBase ID: 81805
• Molecular Formular: C16H19Cl2N3O3S
• Molecular Mass: 404.31136
• Monoisotopic Mass: 403.05241784
• SMILES: S(=O)(=O)(c1c(n(C)nc1C)Cl)N1CCC(c2ccc(cc2)Cl)(CC1)O
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C16H19Cl2N3O3S/c1-11-14(15(18)20(2)19-11)25(23,24)21-9-7-16(22,8-10-21)12-3-5-13(17)6-4-12/h3-6,22H,7-10H2,1-2H3
• InChIKey: OVKMTGOWOTZDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-(4-chlorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-chloro-1,3-dimethylpyrazol-4-ylsulfonyl)-4-(4-chlorophenyl)piperidin-4-ol
• Synonyms: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)sulphonyl]-4-(4-chlorophenyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD02682099
• PubChem SID: 162068924
• PubChem CID: 2777780

CALCULATED PROPERTIES

• Acid pKa: 13.95984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4752421
• LogD (pH = 7.4): 1.47526
• Log P: 1.4752604
• Molar Refractivity: 109.3414 cm^3
• Polarizability: 38.562252 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true