[5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol

• ChemBase ID: 571840
• Molecular Formular: C19H23NO3S
• Molecular Mass: 345.45582
• Monoisotopic Mass: 345.1398646
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C19H23NO3S/c1-24-18-7-3-2-6-17(18)19(22)14-5-4-10-20(11-14)12-15-8-9-16(13-21)23-15/h2-3,6-9,14,21H,4-5,10-13H2,1H3
• InChIKey: LGQTUABIURCMID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-({3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}methyl)furan-2-yl]methanol
• Synonyms: (1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.724519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91856694
• LogD (pH = 7.4): 2.4749038
• Log P: 2.7390149
• Molar Refractivity: 98.4889 cm^3
• Polarizability: 37.867516 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.43
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 5