4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide

• ChemBase ID: 191226
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c(NC(=O)c2ccc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C25H25N3O3/c1-31-20-13-11-18(12-14-20)24(29)27-22-9-3-2-8-21(22)25(30)28-16-5-4-10-23(28)19-7-6-15-26-17-19/h2-3,6-9,11-15,17,23H,4-5,10,16H2,1H3,(H,27,29)
• InChIKey: YIMVSJSXBWYNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide
• IUPAC Traditional name: 4-methoxy-N-{2-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}benzamide

Database IDs

• PubChem SID: 164247136
• PubChem CID: 5093973

CALCULATED PROPERTIES

• Acid pKa: 10.7257595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.203796
• LogD (pH = 7.4): 4.271238
• Log P: 4.2723856
• Molar Refractivity: 121.1944 cm^3
• Polarizability: 45.454887 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds