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

• ChemBase ID: 736992
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(COC)CCC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC(C1)COC
• InChI: InChI=1S/C22H31N3O2/c1-3-4-7-20-13-21(26)24-22(23-20)19-10-8-17(9-11-19)14-25-12-5-6-18(15-25)16-27-2/h8-11,13,18H,3-7,12,14-16H2,1-2H3,(H,23,24,26)
• InChIKey: DHAMUIUNVLIPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.779949
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.083070844
• LogD (pH = 7.4): 1.5755528
• Log P: 2.7193186
• Molar Refractivity: 111.3027 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