5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase ID: 530213
• Molecular Formular: C15H20N2O3S2
• Molecular Mass: 340.4609
• Monoisotopic Mass: 340.09153451
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C15H20N2O3S2/c18-14(12-1-2-13(22-12)15(19)20)17-7-5-16(6-8-17)11-3-9-21-10-4-11/h1-2,11H,3-10H2,(H,19,20)
• InChIKey: RHVZHKSPTONCSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[4-(thian-4-yl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
• Synonyms: 5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0464945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0424461
• LogD (pH = 7.4): -1.3047652
• Log P: -1.041449
• Molar Refractivity: 89.3632 cm^3
• Polarizability: 33.952045 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.71
• LOG S: -3.14
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3