4-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine

• ChemBase ID: 462451
• Molecular Formular: C23H23N3OS
• Molecular Mass: 389.51322
• Monoisotopic Mass: 389.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)c1ccnc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N3OS/c1-28-21-10-6-5-9-19(21)23(27)26-15-12-17(13-16-26)20-11-14-24-22(25-20)18-7-3-2-4-8-18/h2-11,14,17H,12-13,15-16H2,1H3
• InChIKey: INJFHSTZOOFQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• IUPAC Traditional name: 4-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylpyrimidine
• Synonyms: 4-{1-[2-(methylthio)benzoyl]-4-piperidinyl}-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7232237
• LogD (pH = 7.4): 4.723267
• Log P: 4.723268
• Molar Refractivity: 126.1518 cm^3
• Polarizability: 44.629135 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -6.0
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3