3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylphenyl)methyl]benzamide

• ChemBase ID: 551649
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCc3cc(ccc3)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H28N2O4/c1-16-5-4-6-18(13-16)15-24-23(27)19-7-8-21(28-3)22(14-19)29-20-9-11-25(12-10-20)17(2)26/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: CRTFJDHSCZRODJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(3-methylphenyl)methyl]benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-(3-methylbenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.686747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2238145
• LogD (pH = 7.4): 2.2238145
• Log P: 2.2238147
• Molar Refractivity: 112.3356 cm^3
• Polarizability: 42.92593 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.86
• LOG S: -4.62
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5