4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 552345
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c(N2CC(=O)N(Cc3ccc(cc3)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-16-2-4-17(5-3-16)14-25-12-13-26(15-20(25)28)21-22-9-6-19(23-21)24-10-7-18(27)8-11-24/h2-6,9,18,27H,7-8,10-15H2,1H3
• InChIKey: WAJJHTQLVORTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-1-(4-methylbenzyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177461
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9347963
• LogD (pH = 7.4): 1.9450499
• Log P: 2.0418887
• Molar Refractivity: 110.9483 cm^3
• Polarizability: 40.962753 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -3.57
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4