1-(3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 702393
• Molecular Formular: C20H24N2O2S
• Molecular Mass: 356.48176
• Monoisotopic Mass: 356.15584902
• SMILES: n1(c(=O)cccc1)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCn1ccccc1=O
• InChI: InChI=1S/C20H24N2O2S/c1-16-6-2-3-7-18(16)25-17-9-13-22(14-10-17)20(24)11-15-21-12-5-4-8-19(21)23/h2-8,12,17H,9-11,13-15H2,1H3
• InChIKey: NBACSRWSBHJTTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(3-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-3-oxopropyl)pyridin-2-one
• Synonyms: 1-(3-{4-[(2-methylphenyl)thio]-1-piperidinyl}-3-oxopropyl)-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3399086
• LogD (pH = 7.4): 2.3399086
• Log P: 2.3399086
• Molar Refractivity: 104.7611 cm^3
• Polarizability: 39.553883 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.85
• LOG S: -4.23
• Polar Surface Area: 42.31 Å^2
• Rotatable Bonds: 5