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

• ChemBase ID: 550731
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: S(=O)(=O)(N1C(CCCOC)CCCC1)c1cc(C#N)ccc1
• Canonical SMILES: COCCCC1CCCCN1S(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C16H22N2O3S/c1-21-11-5-8-15-7-2-3-10-18(15)22(19,20)16-9-4-6-14(12-16)13-17/h4,6,9,12,15H,2-3,5,7-8,10-11H2,1H3
• InChIKey: WAWKPOCJIGZRKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.323205
• LogD (pH = 7.4): 2.323205
• Log P: 2.323205
• Molar Refractivity: 86.0966 cm^3
• Polarizability: 33.98182 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.69
• LOG S: -4.11
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 5