6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 371272
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cc(OCCC)ccc2)CCC1
• Canonical SMILES: CCCOc1cccc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C19H25N3O2/c1-2-9-24-17-7-3-5-15(10-17)12-22-8-4-6-16(13-22)18-11-19(23)21-14-20-18/h3,5,7,10-11,14,16H,2,4,6,8-9,12-13H2,1H3,(H,20,21,23)
• InChIKey: WMBAXXXNBAHDDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(3-propoxyphenyl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• Synonyms: 6-[1-(3-propoxybenzyl)piperidin-3-yl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89779836
• LogD (pH = 7.4): 0.7265752
• Log P: 1.8813
• Molar Refractivity: 96.4484 cm^3
• Polarizability: 36.704144 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.53
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6