2-{2-[(4-hydroxypiperidin-1-yl)methyl]phenyl}-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 460197
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCC(CC2)O)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)O
• InChI: InChI=1S/C19H25N3O2/c1-2-5-15-12-18(24)21-19(20-15)17-7-4-3-6-14(17)13-22-10-8-16(23)9-11-22/h3-4,6-7,12,16,23H,2,5,8-11,13H2,1H3,(H,20,21,24)
• InChIKey: KVPIWXYTQVMHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.161318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0809084
• LogD (pH = 7.4): 0.6662916
• Log P: 1.4329478
• Molar Refractivity: 97.2313 cm^3
• Polarizability: 36.63247 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.45
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 5