N-{[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase ID: 341480
• Molecular Formular: C22H25FN2O4
• Molecular Mass: 400.4433032
• Monoisotopic Mass: 400.17983551
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O4/c1-28-19-10-7-17(12-20(19)29-2)22(27)25-11-3-4-15(14-25)13-24-21(26)16-5-8-18(23)9-6-16/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,24,26)
• InChIKey: RBEMYDNSGJKMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• Synonyms: N-{[1-(3,4-dimethoxybenzoyl)-3-piperidinyl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4849534
• LogD (pH = 7.4): 2.4849539
• Log P: 2.4849539
• Molar Refractivity: 108.2879 cm^3
• Polarizability: 40.649593 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: 2.2
• LOG S: -4.26
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4