N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 322432
• Molecular Formular: C23H30N4O4
• Molecular Mass: 426.5087
• Monoisotopic Mass: 426.22670546
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCCc2nc(cc(n2)C)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C23H30N4O4/c1-16-14-17(2)26-21(25-16)8-11-24-23(29)18-4-6-19(7-5-18)31-20-9-12-27(13-10-20)22(28)15-30-3/h4-7,14,20H,8-13,15H2,1-3H3,(H,24,29)
• InChIKey: LOKMPEPJAZWMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.058169
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.7652662
• LogD (pH = 7.4): 0.7660184
• Log P: 0.76602805
• Molar Refractivity: 117.342 cm^3
• Polarizability: 44.78323 Å^3
• Polar Surface Area: 93.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 1
• Log P: 0.69
• LOG S: -4.76
• Polar Surface Area: 93.65 Å^2