(2E)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one

• ChemBase ID: 472250
• Molecular Formular: C21H22N2O2S
• Molecular Mass: 366.47658
• Monoisotopic Mass: 366.14019895
• SMILES: N1(C(=O)/C=C/c2ccncc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C21H22N2O2S/c1-26-19-7-5-17(6-8-19)21(25)18-3-2-14-23(15-18)20(24)9-4-16-10-12-22-13-11-16/h4-13,18H,2-3,14-15H2,1H3/b9-4+
• InChIKey: ZXPRXBYPDIJTBN-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}-3-(pyridin-4-yl)prop-2-en-1-one
• Synonyms: [4-(methylthio)phenyl]{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.391224
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.040309
• LogD (pH = 7.4): 3.1683154
• Log P: 3.1702976
• Molar Refractivity: 107.3225 cm^3
• Polarizability: 40.846474 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -4.71
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 4