1-(4-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 657716
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: c1(C(=O)N2CCN(CC2)CCOCCO)cc(sc1)C(=O)C
• Canonical SMILES: OCCOCCN1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C15H22N2O4S/c1-12(19)14-10-13(11-22-14)15(20)17-4-2-16(3-5-17)6-8-21-9-7-18/h10-11,18H,2-9H2,1H3
• InChIKey: QAGXKHDHSONAJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{4-[2-(2-hydroxyethoxy)ethyl]piperazine-1-carbonyl}thiophen-2-yl)ethanone
• Synonyms: 1-[4-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605483
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.56530404
• LogD (pH = 7.4): -0.15692498
• Log P: -0.14819081
• Molar Refractivity: 85.6084 cm^3
• Polarizability: 32.502266 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.87
• LOG S: -2.15
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7