2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide

• ChemBase ID: 864789
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(C(=O)NCC(N2CCOCC2)c2cnccc2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C18H21N3O4/c22-15-4-1-5-16(23)17(15)18(24)20-12-14(13-3-2-6-19-11-13)21-7-9-25-10-8-21/h1-6,11,14,22-23H,7-10,12H2,(H,20,24)
• InChIKey: NBPANFYWHKALEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• IUPAC Traditional name: 2,6-dihydroxy-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]benzamide
• Synonyms: 2,6-dihydroxy-N-(2-morpholin-4-yl-2-pyridin-3-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.0415
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8838472
• LogD (pH = 7.4): 2.013925
• Log P: 2.1071434
• Molar Refractivity: 93.2144 cm^3
• Polarizability: 35.629147 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.7
• LOG S: -0.42
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 5