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

• ChemBase ID: 529366
• Molecular Formular: C14H18N2O3S
• Molecular Mass: 294.36932
• Monoisotopic Mass: 294.10381345
• SMILES: C1(N(CCN(C1)Cc1scc(C#CCO)c1)C)C(=O)O
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C14H18N2O3S/c1-15-4-5-16(9-13(15)14(18)19)8-12-7-11(10-20-12)3-2-6-17/h7,10,13,17H,4-6,8-9H2,1H3,(H,18,19)
• InChIKey: MOQRJCXKUNGELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.672659
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6266677
• LogD (pH = 7.4): -1.6953801
• Log P: -1.6252588
• Molar Refractivity: 75.8184 cm^3
• Polarizability: 29.78345 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: 0.27
• LOG S: -3.65
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5