3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

• ChemBase ID: 684876
• Molecular Formular: C23H25N5O2
• Molecular Mass: 403.4769
• Monoisotopic Mass: 403.20082507
• SMILES: c1(N2CCC(Oc3cc(C(=O)NCc4ncccc4)ccc3)CC2)cc(ncn1)C
• Canonical SMILES: Cc1ncnc(c1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H25N5O2/c1-17-13-22(27-16-26-17)28-11-8-20(9-12-28)30-21-7-4-5-18(14-21)23(29)25-15-19-6-2-3-10-24-19/h2-7,10,13-14,16,20H,8-9,11-12,15H2,1H3,(H,25,29)
• InChIKey: RGLFBXRKFWBJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide
• Synonyms: 3-{[1-(6-methylpyrimidin-4-yl)piperidin-4-yl]oxy}-N-(pyridin-2-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.435024
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5993313
• LogD (pH = 7.4): 2.1825795
• Log P: 2.1984072
• Molar Refractivity: 115.9487 cm^3
• Polarizability: 43.554993 Å^3
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -2.29
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 6