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

• ChemBase ID: 762726
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CCC(CC2)O)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(CC1)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-7-16-13-19(25)22-20(21-16)18-8-5-4-6-15(18)14-23-11-9-17(24)10-12-23/h4-6,8,13,17,24H,2-3,7,9-12,14H2,1H3,(H,21,22,25)
• InChIKey: CRHJIZYLFDJDOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.161315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6363406
• LogD (pH = 7.4): 1.1108603
• Log P: 1.8775151
• Molar Refractivity: 101.8323 cm^3
• Polarizability: 38.475002 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.0
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6