1-[4-phenyl-1-(pyridine-3-sulfonyl)piperidin-4-yl]ethan-1-one

• ChemBase ID: 498323
• Molecular Formular: C18H20N2O3S
• Molecular Mass: 344.428
• Monoisotopic Mass: 344.11946351
• SMILES: S(=O)(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cnccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)S(=O)(=O)c1cccnc1)c1ccccc1
• InChI: InChI=1S/C18H20N2O3S/c1-15(21)18(16-6-3-2-4-7-16)9-12-20(13-10-18)24(22,23)17-8-5-11-19-14-17/h2-8,11,14H,9-10,12-13H2,1H3
• InChIKey: JTZIYKMIIXCZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-phenyl-1-(pyridine-3-sulfonyl)piperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-phenyl-1-(pyridine-3-sulfonyl)piperidin-4-yl]ethanone
• Synonyms: 1-[4-phenyl-1-(3-pyridinylsulfonyl)-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.934858
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9014958
• LogD (pH = 7.4): 1.9015106
• Log P: 1.9015107
• Molar Refractivity: 92.3814 cm^3
• Polarizability: 36.536465 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.75
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 3