4-[2-({4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine

• ChemBase ID: 332985
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: N1(C(=O)C2Oc3c(C2)cccc3)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C
• InChI: InChI=1S/C25H32N4O3S/c1-18-16-26-25(33-14-11-28-9-12-31-13-10-28)27-23(18)20-6-4-8-29(17-20)24(30)22-15-19-5-2-3-7-21(19)32-22/h2-3,5,7,16,20,22H,4,6,8-15,17H2,1H3
• InChIKey: GDCWXJLZVKIVDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• IUPAC Traditional name: 4-[2-({4-[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-3-yl]-5-methylpyrimidin-2-yl}sulfanyl)ethyl]morpholine
• Synonyms: 4-[2-({4-[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688928
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4433308
• LogD (pH = 7.4): 3.1564314
• Log P: 3.1801648
• Molar Refractivity: 131.2172 cm^3
• Polarizability: 50.674576 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.77
• LOG S: -3.68
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 6