5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine

• ChemBase ID: 661625
• Molecular Formular: C20H27N5O2S
• Molecular Mass: 401.52568
• Monoisotopic Mass: 401.18854613
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)c2ccccc2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H27N5O2S/c1-28(26,27)18-15-22-20(23-19(18)16-6-5-9-21-14-16)25-12-10-24(11-13-25)17-7-3-2-4-8-17/h2-4,7-8,15-16,21H,5-6,9-14H2,1H3
• InChIKey: ADJDQQATCBSZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-2-(4-phenylpiperazin-1-yl)-4-(piperidin-3-yl)pyrimidine
• Synonyms: 5-(methylsulfonyl)-2-(4-phenylpiperazin-1-yl)-4-piperidin-3-ylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.604317
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3297353
• LogD (pH = 7.4): -0.072553605
• Log P: 1.8059692
• Molar Refractivity: 112.5182 cm^3
• Polarizability: 42.96969 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -2.3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4