5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine

• ChemBase ID: 382385
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(CC1CN(Cc2cnc(nc2)c2cc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-15-5-3-7-18(9-15)19-20-10-17(11-21-19)13-22-8-4-6-16(12-22)14-25(2,23)24/h3,5,7,9-11,16H,4,6,8,12-14H2,1-2H3
• InChIKey: JLFIDXZMXTZXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• IUPAC Traditional name: 5-{[3-(methanesulfonylmethyl)piperidin-1-yl]methyl}-2-(3-methylphenyl)pyrimidine
• Synonyms: 2-(3-methylphenyl)-5-({3-[(methylsulfonyl)methyl]piperidin-1-yl}methyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0318578
• LogD (pH = 7.4): 2.0524027
• Log P: 2.1085258
• Molar Refractivity: 112.3495 cm^3
• Polarizability: 40.278316 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.7
• LOG S: -2.27
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 5