2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol

• ChemBase ID: 491354
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C23H25NO4S/c1-23(2,27)13-12-18-8-11-20(28-18)22(26)24-14-4-5-17(15-24)21(25)16-6-9-19(29-3)10-7-16/h6-11,17,27H,4-5,14-15H2,1-3H3
• InChIKey: RSRBNFAJZZWTRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol
• IUPAC Traditional name: 2-methyl-4-(5-{3-[4-(methylsulfanyl)benzoyl]piperidine-1-carbonyl}furan-2-yl)but-3-yn-2-ol
• Synonyms: {1-[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.583196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2666063
• LogD (pH = 7.4): 3.2666059
• Log P: 3.2666063
• Molar Refractivity: 113.5069 cm^3
• Polarizability: 43.617893 Å^3
• Polar Surface Area: 70.75 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: 2.31
• LOG S: -6.8
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 5