3-(furan-2-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 817196
• Molecular Formular: C20H23NO3S
• Molecular Mass: 357.46652
• Monoisotopic Mass: 357.1398646
• SMILES: N1(C(=O)CCc2occc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1ccco1
• InChI: InChI=1S/C20H23NO3S/c1-25-18-9-6-15(7-10-18)20(23)16-4-2-12-21(14-16)19(22)11-8-17-5-3-13-24-17/h3,5-7,9-10,13,16H,2,4,8,11-12,14H2,1H3
• InChIKey: OOLMOSNLVUKCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(furan-2-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• Synonyms: {1-[3-(2-furyl)propanoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.395409
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2117856
• LogD (pH = 7.4): 3.2117858
• Log P: 3.2117858
• Molar Refractivity: 100.931 cm^3
• Polarizability: 38.77562 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.08
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 5