2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase ID: 612035
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(N2CCC(Cc3nc(no3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C20H23N5O2/c1-13-11-18(23-20(21-13)16-5-3-4-6-17(16)26)25-9-7-15(8-10-25)12-19-22-14(2)24-27-19/h3-6,11,15,26H,7-10,12H2,1-2H3
• InChIKey: LLZNMTFGFHHFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol
• Synonyms: 2-(4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.347743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7932463
• LogD (pH = 7.4): 3.7369957
• Log P: 3.9456205
• Molar Refractivity: 115.5004 cm^3
• Polarizability: 39.03164 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.0
• LOG S: -3.68
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4