5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 628361
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-14-18(21(27)23-15(2)22-14)13-20(26)24-10-8-17(9-11-24)19(25)12-16-6-4-3-5-7-16/h3-7,17,19,25H,8-13H2,1-2H3,(H,22,23,27)
• InChIKey: NXSSEKCXCRYGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7047472
• LogD (pH = 7.4): 0.69902474
• Log P: 0.7048374
• Molar Refractivity: 104.988 cm^3
• Polarizability: 39.94378 Å^3
• Polar Surface Area: 82.0 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: 1.62
• LOG S: -3.28
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5