5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine

• ChemBase ID: 584608
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: S(=O)(=O)(Cc1cnc(OC(CN2CCCC2)CCC=C)cc1)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)CS(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-3-4-7-16(13-19-10-5-6-11-19)22-17-9-8-15(12-18-17)14-23(2,20)21/h3,8-9,12,16H,1,4-7,10-11,13-14H2,2H3
• InChIKey: DKFYPYONGXUTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine
• IUPAC Traditional name: 5-(methanesulfonylmethyl)-2-{[1-(pyrrolidin-1-yl)hex-5-en-2-yl]oxy}pyridine
• Synonyms: 5-[(methylsulfonyl)methyl]-2-{[1-(pyrrolidin-1-ylmethyl)pent-4-en-1-yl]oxy}pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.909142
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4882137
• LogD (pH = 7.4): 1.2312719
• Log P: 1.7434932
• Molar Refractivity: 93.4314 cm^3
• Polarizability: 36.935253 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.81
• LOG S: -2.21
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 9