2-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonyl}benzonitrile

• ChemBase ID: 711611
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N1CC(CO)(CCC1)CCCOC)c1c(C#N)cccc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)S(=O)(=O)c1ccccc1C#N
• InChI: InChI=1S/C17H24N2O4S/c1-23-11-5-9-17(14-20)8-4-10-19(13-17)24(21,22)16-7-3-2-6-15(16)12-18/h2-3,6-7,20H,4-5,8-11,13-14H2,1H3
• InChIKey: QHNWCRDNHVMGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-ylsulfonyl]benzonitrile
• Synonyms: 2-{[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0687475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2908788
• LogD (pH = 7.4): 1.2908788
• Log P: 1.2908788
• Molar Refractivity: 92.3992 cm^3
• Polarizability: 36.467075 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -3.03
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 6