4-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine-1-carbonyl}morpholine

• ChemBase ID: 494734
• Molecular Formular: C18H26N4O3S
• Molecular Mass: 378.48904
• Monoisotopic Mass: 378.17256171
• SMILES: C(=O)(N1CCN(C(=O)c2sc(cc2)C2NCCC2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H26N4O3S/c23-17(16-4-3-15(26-16)14-2-1-5-19-14)20-6-8-21(9-7-20)18(24)22-10-12-25-13-11-22/h3-4,14,19H,1-2,5-13H2
• InChIKey: ZBHVSALIKYRAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8535008
• LogD (pH = 7.4): -1.7108829
• Log P: 0.30979246
• Molar Refractivity: 99.9289 cm^3
• Polarizability: 38.22095 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.98
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2