2-(2-fluorophenyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 515252
• Molecular Formular: C16H18FN3O2S
• Molecular Mass: 335.3964232
• Monoisotopic Mass: 335.11037605
• SMILES: c1(S(=O)(=O)C)c(nc(c2c(F)cccc2)nc1)C1CNCCC1
• Canonical SMILES: Fc1ccccc1c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H18FN3O2S/c1-23(21,22)14-10-19-16(12-6-2-3-7-13(12)17)20-15(14)11-5-4-8-18-9-11/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3
• InChIKey: NTRNFZDJUXBGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 2-(2-fluorophenyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• Synonyms: 2-(2-fluorophenyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.54571
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4507337
• LogD (pH = 7.4): -0.06946915
• Log P: 1.7645591
• Molar Refractivity: 97.2225 cm^3
• Polarizability: 34.40928 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -1.12
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 3