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

• ChemBase ID: 316944
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCC(CC2)COC)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)COC
• InChI: InChI=1S/C22H31N3O2/c1-3-4-5-20-14-21(26)24-22(23-20)19-8-6-17(7-9-19)15-25-12-10-18(11-13-25)16-27-2/h6-9,14,18H,3-5,10-13,15-16H2,1-2H3,(H,23,24,26)
• InChIKey: JPKAPQJOROGPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16715354
• LogD (pH = 7.4): 1.791472
• Log P: 2.8417175
• Molar Refractivity: 111.4015 cm^3
• Polarizability: 42.234264 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.03
• LOG S: -4.48
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8