5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 582993
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: C(=O)(C1CN(Cc2cnc(nc2)SC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N3O3S/c1-26-19-20-8-13(9-21-19)10-22-6-2-3-15(11-22)18(23)14-4-5-16-17(7-14)25-12-24-16/h4-5,7-9,15H,2-3,6,10-12H2,1H3
• InChIKey: WWOWMSJLEZXZKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497189
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6273249
• LogD (pH = 7.4): 2.8157547
• Log P: 2.904626
• Molar Refractivity: 101.7818 cm^3
• Polarizability: 39.259537 Å^3
• Polar Surface Area: 64.55 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: 2.69
• LOG S: -2.27
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 4