3-{[3-(2-phenylethyl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase ID: 581580
• Molecular Formular: C18H22N2O2S
• Molecular Mass: 330.44448
• Monoisotopic Mass: 330.14019895
• SMILES: S(=O)(=O)(N1CC(CCc2ccccc2)CCC1)c1cnccc1
• Canonical SMILES: O=S(=O)(c1cccnc1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O2S/c21-23(22,18-9-4-12-19-14-18)20-13-5-8-17(15-20)11-10-16-6-2-1-3-7-16/h1-4,6-7,9,12,14,17H,5,8,10-11,13,15H2
• InChIKey: FNVDGGPEYHXWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0472217
• LogD (pH = 7.4): 3.0472364
• Log P: 3.0472364
• Molar Refractivity: 91.763 cm^3
• Polarizability: 36.382065 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.65
• LOG S: -3.56
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4