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

• ChemBase ID: 454155
• Molecular Formular: C22H27FN2OS
• Molecular Mass: 386.5259832
• Monoisotopic Mass: 386.18281271
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CNC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NCc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27FN2OS/c1-22(2,26)12-11-19-9-10-20(27-19)14-24-18-7-5-13-25(16-18)15-17-6-3-4-8-21(17)23/h3-4,6,8-10,18,24,26H,5,7,13-16H2,1-2H3
• InChIKey: RFTUXUNMJWUANA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.649421
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1135217
• LogD (pH = 7.4): 2.7419088
• Log P: 4.3319454
• Molar Refractivity: 107.5441 cm^3
• Polarizability: 42.160076 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -4.78
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 7