2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 390092
• Molecular Formular: C19H21N3O3S
• Molecular Mass: 371.45334
• Monoisotopic Mass: 371.13036255
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C19H21N3O3S/c1-13-10-16(23)21-19(20-13)26-12-17(24)22-9-5-8-15(11-22)18(25)14-6-3-2-4-7-14/h2-4,6-7,10,15H,5,8-9,11-12H2,1H3,(H,20,21,23)
• InChIKey: CLVKMWRPECXXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{[2-(3-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-{[2-(3-benzoyl-1-piperidinyl)-2-oxoethyl]thio}-6-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8569839
• LogD (pH = 7.4): 1.8385928
• Log P: 1.8572255
• Molar Refractivity: 102.9809 cm^3
• Polarizability: 38.87346 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -3.98
• Polar Surface Area: 83.13 Å^2
• Rotatable Bonds: 5