5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

• ChemBase ID: 747802
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCC(C1)OCc1cccnc1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-13-19-10-16(25(2,22)23)17(20-13)21-8-4-6-15(11-21)24-12-14-5-3-7-18-9-14/h3,5,7,9-10,15H,4,6,8,11-12H2,1-2H3
• InChIKey: OWZMTTPTDTUHBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine
• Synonyms: 2-methyl-5-(methylsulfonyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.544697
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.98808485
• LogD (pH = 7.4): 1.0480888
• Log P: 1.0489229
• Molar Refractivity: 96.8028 cm^3
• Polarizability: 37.16728 Å^3
• Polar Surface Area: 85.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -2.32
• Polar Surface Area: 85.28 Å^2
• Rotatable Bonds: 5