2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase ID: 681565
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H25N3O2/c1-13-12-14(2)16(4)18(15(13)3)19(24)23-10-6-17(7-11-23)25-20-21-8-5-9-22-20/h5,8-9,12,17H,6-7,10-11H2,1-4H3
• InChIKey: NMSWRGUUBBNBDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC Traditional name: 2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine
• Synonyms: 2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7324
• LogD (pH = 7.4): 3.7324104
• Log P: 3.7324107
• Molar Refractivity: 99.6891 cm^3
• Polarizability: 37.18709 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.01
• LOG S: -4.25
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 3