methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate

• ChemBase ID: 448811
• Molecular Formular: C22H26FN3O4S
• Molecular Mass: 447.5229432
• Monoisotopic Mass: 447.16280555
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CCOC)CCC1
• Canonical SMILES: COCCC(=O)N1CCCC(C1)c1nc(SCC(=O)OC)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C22H26FN3O4S/c1-29-11-9-19(27)26-10-3-4-16(13-26)21-18(15-5-7-17(23)8-6-15)12-24-22(25-21)31-14-20(28)30-2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3
• InChIKey: WKGFKOKZHHUEDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• IUPAC Traditional name: methyl 2-{[5-(4-fluorophenyl)-4-[1-(3-methoxypropanoyl)piperidin-3-yl]pyrimidin-2-yl]sulfanyl}acetate
• Synonyms: methyl ({5-(4-fluorophenyl)-4-[1-(3-methoxypropanoyl)-3-piperidinyl]-2-pyrimidinyl}thio)acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5228834
• LogD (pH = 7.4): 2.5228982
• Log P: 2.5228984
• Molar Refractivity: 117.3689 cm^3
• Polarizability: 46.280533 Å^3
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.11
• LOG S: -4.97
• Polar Surface Area: 81.62 Å^2
• Rotatable Bonds: 7