2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 622338
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN2CC(CO)(CCC2)CCC)cc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccc(cc1)c1nc(COC)cc(=O)[nH]1
• InChI: InChI=1S/C22H31N3O3/c1-3-9-22(16-26)10-4-11-25(15-22)13-17-5-7-18(8-6-17)21-23-19(14-28-2)12-20(27)24-21/h5-8,12,26H,3-4,9-11,13-16H2,1-2H3,(H,23,24,27)
• InChIKey: UFQQSTYOCDPKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenyl)-6-(methoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.346923
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87647545
• LogD (pH = 7.4): 0.7394204
• Log P: 1.7740548
• Molar Refractivity: 112.6653 cm^3
• Polarizability: 42.84918 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.72
• LOG S: -3.48
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8