6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 708331
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C19H19N3O2S/c1-12-20-15(10-18(23)21-12)14-6-4-8-22(11-14)19(24)17-9-13-5-2-3-7-16(13)25-17/h2-3,5,7,9-10,14H,4,6,8,11H2,1H3,(H,20,21,23)
• InChIKey: PATQBZFIVOARFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7480927
• LogD (pH = 7.4): 3.7480931
• Log P: 3.7481039
• Molar Refractivity: 97.8708 cm^3
• Polarizability: 37.996536 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.5
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2