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

• ChemBase ID: 634459
• Molecular Formular: C23H29FN2O2S
• Molecular Mass: 416.5519632
• Monoisotopic Mass: 416.1933774
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2sc(C#CC(O)(C)C)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H29FN2O2S/c1-23(2,28)11-9-20-7-8-21(29-20)17-25-12-13-26(19(16-25)10-14-27)15-18-5-3-4-6-22(18)24/h3-8,19,27-28H,10,12-17H2,1-2H3
• InChIKey: KAQWVXVWQTYQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.346474
• LogD (pH = 7.4): 3.0457401
• Log P: 3.5075288
• Molar Refractivity: 114.4865 cm^3
• Polarizability: 44.62908 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.08
• LOG S: -3.08
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 8