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

• ChemBase ID: 715593
• Molecular Formular: C23H22FN3O4S
• Molecular Mass: 455.5018832
• Monoisotopic Mass: 455.13150542
• SMILES: N1(C(=O)c2cocc2)CC(c2c(cnc(n2)SCC(=O)OC)c2ccc(cc2)F)CCC1
• Canonical SMILES: COC(=O)CSc1ncc(c(n1)C1CCCN(C1)C(=O)c1cocc1)c1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O4S/c1-30-20(28)14-32-23-25-11-19(15-4-6-18(24)7-5-15)21(26-23)16-3-2-9-27(12-16)22(29)17-8-10-31-13-17/h4-8,10-11,13,16H,2-3,9,12,14H2,1H3
• InChIKey: QJLGSPDHURSGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4544122
• LogD (pH = 7.4): 3.454427
• Log P: 3.4544272
• Molar Refractivity: 119.4 cm^3
• Polarizability: 46.31845 Å^3
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.58
• LOG S: -6.09
• Polar Surface Area: 85.53 Å^2
• Rotatable Bonds: 6