methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate

• ChemBase ID: 842931
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H21N3O4S/c1-23-15(21)10-18-7-8-19(9-14(18)20)16(22)13-5-4-12(24-13)11-3-2-6-17-11/h4-5,11,17H,2-3,6-10H2,1H3
• InChIKey: NSVPXBHYKJUZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate
• IUPAC Traditional name: methyl 2-{2-oxo-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}acetate
• Synonyms: methyl (2-oxo-4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.347242
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.251807
• LogD (pH = 7.4): -2.1079507
• Log P: -0.088782355
• Molar Refractivity: 88.6479 cm^3
• Polarizability: 34.246323 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -2.77
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5