6-[1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 569974
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c1(C(=O)N2CCC(c3cc(=O)[nH]cn3)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C21H21N3O2S/c1-14-20(16-5-3-2-4-6-16)17(12-27-14)21(26)24-9-7-15(8-10-24)18-11-19(25)23-13-22-18/h2-6,11-13,15H,7-10H2,1H3,(H,22,23,25)
• InChIKey: DHDDEBOVKTVWMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-4-yl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-[1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidin-4-yl]-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]piperidin-4-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429667
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9294066
• LogD (pH = 7.4): 2.9259105
• Log P: 2.9294858
• Molar Refractivity: 108.4388 cm^3
• Polarizability: 41.33824 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.64
• LOG S: -3.37
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3