ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate

• ChemBase ID: 781258
• Molecular Formular: C26H36N4O5
• Molecular Mass: 484.58784
• Monoisotopic Mass: 484.26857027
• SMILES: c1(oc(cc1)CNC1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C26H36N4O5/c1-2-34-26(32)24-8-7-23(35-24)19-28-21-9-12-30(13-10-21)22-5-3-20(4-6-22)25(31)27-11-14-29-15-17-33-18-16-29/h3-8,21,28H,2,9-19H2,1H3,(H,27,31)
• InChIKey: HSQYVFICWKWBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• IUPAC Traditional name: ethyl 5-({[1-(4-{[2-(morpholin-4-yl)ethyl]carbamoyl}phenyl)piperidin-4-yl]amino}methyl)furan-2-carboxylate
• Synonyms: ethyl 5-[({1-[4-({[2-(4-morpholinyl)ethyl]amino}carbonyl)phenyl]-4-piperidinyl}amino)methyl]-2-furoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.689931
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6667718
• LogD (pH = 7.4): 0.725346
• Log P: 1.6645141
• Molar Refractivity: 135.3666 cm^3
• Polarizability: 51.435932 Å^3
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.67
• LOG S: -4.36
• Polar Surface Area: 96.28 Å^2
• Rotatable Bonds: 9