2-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)propyl]-5-methoxybenzamide

• ChemBase ID: 636642
• Molecular Formular: C24H29FN2O4
• Molecular Mass: 428.4964632
• Monoisotopic Mass: 428.21113564
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: CCC(c1ccc(cc1)F)NC(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H29FN2O4/c1-4-22(17-5-7-18(25)8-6-17)26-24(29)21-15-20(30-3)9-10-23(21)31-19-11-13-27(14-12-19)16(2)28/h5-10,15,19,22H,4,11-14H2,1-3H3,(H,26,29)
• InChIKey: BALMHNIPSYJUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)propyl]-5-methoxybenzamide
• IUPAC Traditional name: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[1-(4-fluorophenyl)propyl]-5-methoxybenzamide
• Synonyms: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[1-(4-fluorophenyl)propyl]-5-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.811119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7921925
• LogD (pH = 7.4): 2.7921925
• Log P: 2.7921927
• Molar Refractivity: 116.4536 cm^3
• Polarizability: 44.525974 Å^3
• Polar Surface Area: 67.87 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: 2.63
• LOG S: -4.74
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5