5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 498963
• Molecular Formular: C29H27FN4OS
• Molecular Mass: 498.6142832
• Monoisotopic Mass: 498.18896072
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3c(F)cccc3)c3cnccc3)CCC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCCC(C1)c1nc(ncc1c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C29H27FN4OS/c30-25-12-4-3-11-23(25)24-16-32-28(19-8-5-13-31-15-19)33-26(24)20-9-6-14-34(17-20)29(35)27-22-10-2-1-7-21(22)18-36-27/h3-5,8,11-13,15-16,18,20H,1-2,6-7,9-10,14,17H2
• InChIKey: NOECZKDCSAZBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-(2-fluorophenyl)-2-(pyridin-3-yl)-4-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-(2-fluorophenyl)-2-(3-pyridinyl)-4-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-3-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.0539136
• LogD (pH = 7.4): 6.062425
• Log P: 6.062535
• Molar Refractivity: 150.8067 cm^3
• Polarizability: 54.56523 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.69
• LOG S: -7.55
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 4