5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine

• ChemBase ID: 865707
• Molecular Formular: C29H28N4OS
• Molecular Mass: 480.62382
• Monoisotopic Mass: 480.19838254
• SMILES: N1(C(=O)c2ccc(cc2)c2ccccc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2cccnc2)ncc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H28N4OS/c1-21-17-31-29(35-20-22-7-5-15-30-18-22)32-27(21)26-10-6-16-33(19-26)28(34)25-13-11-24(12-14-25)23-8-3-2-4-9-23/h2-5,7-9,11-15,17-18,26H,6,10,16,19-20H2,1H3
• InChIKey: SIAHMROMFGKPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• IUPAC Traditional name: 5-methyl-4-[1-(4-phenylbenzoyl)piperidin-3-yl]-2-[(pyridin-3-ylmethyl)sulfanyl]pyrimidine
• Synonyms: 4-[1-(4-biphenylylcarbonyl)-3-piperidinyl]-5-methyl-2-[(3-pyridinylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.6974416
• LogD (pH = 7.4): 5.7742825
• Log P: 5.77538
• Molar Refractivity: 143.215 cm^3
• Polarizability: 55.8109 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.51
• LOG S: -8.31
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6