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

• ChemBase ID: 313493
• Molecular Formular: C23H29FN2O3
• Molecular Mass: 400.4863632
• Monoisotopic Mass: 400.21622102
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3ccc(F)cc3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O3/c1-16(2)26-12-10-20(11-13-26)29-22-14-18(6-9-21(22)28-3)23(27)25-15-17-4-7-19(24)8-5-17/h4-9,14,16,20H,10-13,15H2,1-3H3,(H,25,27)
• InChIKey: SAMPSPTXRSHQLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22375295
• LogD (pH = 7.4): 1.8391217
• Log P: 3.3995838
• Molar Refractivity: 112.407 cm^3
• Polarizability: 42.974827 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: 3.58
• LOG S: -4.86
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5