6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 421780
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: C(=O)(c1c(ccc(c1)Cl)OC)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC(C1)c1cc(O)nc(n1)C)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-11-20-15(9-17(23)21-11)12-4-3-7-22(10-12)18(24)14-8-13(19)5-6-16(14)25-2/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H,20,21,23)
• InChIKey: QUJJENDUFQPOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(5-chloro-2-methoxybenzoyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(5-chloro-2-methoxybenzoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0832992
• LogD (pH = 7.4): 3.0832996
• Log P: 3.0833106
• Molar Refractivity: 96.0146 cm^3
• Polarizability: 36.25021 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.78
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3