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

• ChemBase ID: 588315
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc(c(c1)C)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-11-8-13(5-6-15(11)19)18(24)22-7-3-4-14(10-22)16-9-17(23)21-12(2)20-16/h5-6,8-9,14H,3-4,7,10H2,1-2H3,(H,20,21,23)
• InChIKey: RQHSJHDLLRPVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.77919
• LogD (pH = 7.4): 3.7791908
• Log P: 3.7792015
• Molar Refractivity: 94.5926 cm^3
• Polarizability: 35.47347 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: 1.16
• LOG S: -2.71
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2