4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 331544
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: C1(N(CCN(C1)Cc1sc(C#CC(O)(C)C)cc1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-16(2,21)7-6-12-4-5-13(22-12)10-18-9-8-17(3)14(11-18)15(19)20/h4-5,14,21H,8-11H2,1-3H3,(H,19,20)
• InChIKey: MRVOXMFSOQVSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]methyl}-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5830295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.79426324
• LogD (pH = 7.4): -0.8831597
• Log P: -0.7942193
• Molar Refractivity: 84.6595 cm^3
• Polarizability: 33.45993 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -4.62
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5