N-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 386688
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(NC1CCN(Cc2cnc(c3c(OC)cccc3)nc2)CC1)C
• Canonical SMILES: COc1ccccc1c1ncc(cn1)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O3S/c1-25-17-6-4-3-5-16(17)18-19-11-14(12-20-18)13-22-9-7-15(8-10-22)21-26(2,23)24/h3-6,11-12,15,21H,7-10,13H2,1-2H3
• InChIKey: FOJJOKOTMFJCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{[2-(2-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 111.5659 cm^3
• Polarizability: 40.334873 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.53192
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7556524
• LogD (pH = 7.4): 0.6897493
• Log P: 0.8743675

供应商提供(Chembridge)

• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.9
• LOG S: -1.71