4-({4-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine

• ChemBase ID: 689650
• Molecular Formular: C20H24N2O4S
• Molecular Mass: 388.48056
• Monoisotopic Mass: 388.14567826
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C20H24N2O4S/c23-19(18-4-2-10-27-18)15-3-1-5-22(12-15)20(24)16-11-17(26-14-16)13-21-6-8-25-9-7-21/h2,4,10-11,14-15H,1,3,5-9,12-13H2
• InChIKey: YEXWDKAMFFNUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-({4-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]furan-2-yl}methyl)morpholine
• Synonyms: {1-[5-(4-morpholinylmethyl)-3-furoyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.248138
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.861635
• LogD (pH = 7.4): 1.9492797
• Log P: 1.9505197
• Molar Refractivity: 103.8728 cm^3
• Polarizability: 39.41628 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.71
• LOG S: -2.64
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5