4-amino-N-{1-[3-(4-fluorophenyl)propyl]-4-methylpiperidin-4-yl}-5-iodo-2-methoxybenzamide

• ChemBase ID: 125493
• Molecular Formular: C23H29FIN3O2
• Molecular Mass: 525.3981332
• Monoisotopic Mass: 525.1288534
• SMILES: Ic1cc(c(OC)cc1N)C(=O)NC1(CCN(CCCc2ccc(F)cc2)CC1)C
• Canonical SMILES: COc1cc(N)c(cc1C(=O)NC1(C)CCN(CC1)CCCc1ccc(cc1)F)I
• InChI: InChI=1S/C23H29FIN3O2/c1-23(27-22(29)18-14-19(25)20(26)15-21(18)30-2)9-12-28(13-10-23)11-3-4-16-5-7-17(24)8-6-16/h5-8,14-15H,3-4,9-13,26H2,1-2H3,(H,27,29)
• InChIKey: MIPHZURHMMOGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-{1-[3-(4-fluorophenyl)propyl]-4-methylpiperidin-4-yl}-5-iodo-2-methoxybenzamide
• IUPAC Traditional name: 4-amino-N-{1-[3-(4-fluorophenyl)propyl]-4-methylpiperidin-4-yl}-5-iodo-2-methoxybenzamide
• Synonyms: 5-I-R91150

Database IDs

• CAS Number: 155928-24-8
• PubChem SID: 162219843
• PubChem CID: 132997
• Chemspider ID: 117371
• Wikipedia Title: 5-I-R91150

CALCULATED PROPERTIES

• Acid pKa: 14.831641
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64669657
• LogD (pH = 7.4): 2.1875362
• Log P: 3.8976972
• Molar Refractivity: 128.8335 cm^3
• Polarizability: 48.461567 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false