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

• ChemBase ID: 531231
• Molecular Formular: C22H23ClN4O
• Molecular Mass: 394.89722
• Monoisotopic Mass: 394.15603906
• SMILES: c1(nc([nH]c(=O)c1)c1ccc(CN2CCC(CC2)N)cc1)c1c(Cl)cccc1
• Canonical SMILES: NC1CCN(CC1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)c1ccccc1Cl
• InChI: InChI=1S/C22H23ClN4O/c23-19-4-2-1-3-18(19)20-13-21(28)26-22(25-20)16-7-5-15(6-8-16)14-27-11-9-17(24)10-12-27/h1-8,13,17H,9-12,14,24H2,(H,25,26,28)
• InChIKey: ZXFGIMBKMRPEOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.42
• LOG S: -4.15
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 114.4326 cm^3
• Polarizability: 43.54804 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.822707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8338976
• LogD (pH = 7.4): -0.2728079
• Log P: 1.5225476