N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 451644
• Molecular Formular: C24H31FN2O3
• Molecular Mass: 414.5129432
• Monoisotopic Mass: 414.23187108
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3c(ccc(c3)F)C)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C24H31FN2O3/c1-16(2)27-11-9-21(10-12-27)30-23-14-18(6-8-22(23)29-4)24(28)26-15-19-13-20(25)7-5-17(19)3/h5-8,13-14,16,21H,9-12,15H2,1-4H3,(H,26,28)
• InChIKey: LMLODXVLIHVABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(5-fluoro-2-methylphenyl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(5-fluoro-2-methylbenzyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7371746
• LogD (pH = 7.4): 2.3525436
• Log P: 3.913005
• Molar Refractivity: 117.4482 cm^3
• Polarizability: 44.73748 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.03
• LOG S: -5.27
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5