2-(2H-1,3-benzodioxol-5-yl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 359221
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: n1c([nH]c(=O)cc1C1CNCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc2c(c1)OCO2)C1CCCNC1
• InChI: InChI=1S/C16H17N3O3/c20-15-7-12(11-2-1-5-17-8-11)18-16(19-15)10-3-4-13-14(6-10)22-9-21-13/h3-4,6-7,11,17H,1-2,5,8-9H2,(H,18,19,20)
• InChIKey: QJZYOOPDKVBQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-6-(piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-6-(piperidin-3-yl)-3H-pyrimidin-4-one
• Synonyms: 2-(1,3-benzodioxol-5-yl)-6-piperidin-3-ylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.970299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2365391
• LogD (pH = 7.4): -1.2977904
• Log P: -0.044561706
• Molar Refractivity: 81.7332 cm^3
• Polarizability: 31.131145 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.81
• LOG S: -2.08
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 2