4-(5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase ID: 433112
• Molecular Formular: C22H24ClNO2S
• Molecular Mass: 401.94946
• Monoisotopic Mass: 401.12162769
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN1CC(C(=O)c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)C1CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H24ClNO2S/c1-22(2,26)12-11-19-9-10-20(27-19)15-24-13-3-4-17(14-24)21(25)16-5-7-18(23)8-6-16/h5-10,17,26H,3-4,13-15H2,1-2H3
• InChIKey: YAKATQYAFORXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(5-{[3-(4-chlorobenzoyl)piperidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• Synonyms: (4-chlorophenyl)(1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.648725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5924282
• LogD (pH = 7.4): 4.3403263
• Log P: 4.950911
• Molar Refractivity: 109.6293 cm^3
• Polarizability: 42.90843 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -6.12
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6