1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase ID: 340353
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(=O)n(CC(=O)N2CCC(C(c3sccc3)O)CC2)cccn1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Cn1cccnc1=O
• InChI: InChI=1S/C16H19N3O3S/c20-14(11-19-7-2-6-17-16(19)22)18-8-4-12(5-9-18)15(21)13-3-1-10-23-13/h1-3,6-7,10,12,15,21H,4-5,8-9,11H2
• InChIKey: RMADDPZAVWECAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2-one
• Synonyms: 1-(2-{4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}-2-oxoethyl)pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.815083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17144425
• LogD (pH = 7.4): 0.17144418
• Log P: 0.17144434
• Molar Refractivity: 87.3907 cm^3
• Polarizability: 33.2107 Å^3
• Polar Surface Area: 73.21 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: 0.11
• LOG S: -3.04
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4