methyl 4-{3-[5-(4-fluorophenyl)-2-[(2-methoxy-2-oxoethyl)sulfanyl]pyrimidin-4-yl]piperidin-1-yl}-4-oxobutanoate

• ChemBase ID: 395004
• Molecular Formular: C23H26FN3O5S
• Molecular Mass: 475.5330432
• Monoisotopic Mass: 475.15772017
• SMILES: c1(c(cnc(n1)SCC(=O)OC)c1ccc(cc1)F)C1CN(C(=O)CCC(=O)OC)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)c1nc(SCC(=O)OC)ncc1c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O5S/c1-31-20(29)10-9-19(28)27-11-3-4-16(13-27)22-18(15-5-7-17(24)8-6-15)12-25-23(26-22)33-14-21(30)32-2/h5-8,12,16H,3-4,9-11,13-14H2,1-2H3
• InChIKey: WNHJYZFIIZMXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.430749
• LogD (pH = 7.4): 2.4307637
• Log P: 2.430764
• Molar Refractivity: 121.8785 cm^3
• Polarizability: 48.22184 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.38
• LOG S: -5.79
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 8