2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 390831
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: c1(C(=O)NC(Cc2ncccc2C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NC(Cc1ncccc1C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H31N3O4/c1-16-6-5-11-25-22(16)14-17(2)26-24(29)21-15-20(30-4)7-8-23(21)31-19-9-12-27(13-10-19)18(3)28/h5-8,11,15,17,19H,9-10,12-14H2,1-4H3,(H,26,29)
• InChIKey: GITTYZZQPVWEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-5-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]benzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-5-methoxy-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8339815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6119193
• LogD (pH = 7.4): 1.7392861
• Log P: 1.7412019
• Molar Refractivity: 118.7747 cm^3
• Polarizability: 45.719257 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -4.41
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6