3-(1-benzoylpiperidin-2-yl)-1-methylpyridin-1-ium chloride

• ChemBase ID: 188125
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: N1(C(=O)c2ccccc2)C(c2c[n+](ccc2)C)CCCC1.[Cl-]
• Canonical SMILES: C[n+]1cccc(c1)C1CCCCN1C(=O)c1ccccc1.[Cl-]
• InChI: InChI=1S/C18H21N2O.ClH/c1-19-12-7-10-16(14-19)17-11-5-6-13-20(17)18(21)15-8-3-2-4-9-15;/h2-4,7-10,12,14,17H,5-6,11,13H2,1H3;1H/q+1;/p-1
• InChIKey: PUSWBTSSHYDCQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzoylpiperidin-2-yl)-1-methylpyridin-1-ium chloride
• IUPAC Traditional name: 3-(1-benzoylpiperidin-2-yl)-1-methylpyridin-1-ium chloride

Database IDs

• PubChem SID: 164244035
• PubChem CID: 44655401

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.255197
• LogD (pH = 7.4): -1.2551962
• Log P: -1.2551962
• Molar Refractivity: 85.3531 cm^3
• Polarizability: 32.350918 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds