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

• ChemBase ID: 420284
• Molecular Formular: C23H29FN2OS
• Molecular Mass: 400.5525632
• Monoisotopic Mass: 400.19846278
• SMILES: C(#CC(O)(C)C)c1sc(cc1)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C23H29FN2OS/c1-23(2,27)13-12-20-10-11-21(28-20)17-25(3)19-8-6-14-26(16-19)15-18-7-4-5-9-22(18)24/h4-5,7,9-11,19,27H,6,8,14-17H2,1-3H3
• InChIKey: MGGROYNCQQNYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4614644
• LogD (pH = 7.4): 3.0958202
• Log P: 4.7149935
• Molar Refractivity: 112.8388 cm^3
• Polarizability: 44.00103 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.649419

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -4.73
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7