2-(piperidin-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one hydrochloride

• ChemBase ID: 63004
• Molecular Formular: C17H26ClN3O
• Molecular Mass: 323.86084
• Monoisotopic Mass: 323.17644015
• SMILES: N1(C(=O)CC2CCNCC2)C(c2cnccc2)CCCC1.Cl
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)CC1CCNCC1.Cl
• InChI: InChI=1S/C17H25N3O.ClH/c21-17(12-14-6-9-18-10-7-14)20-11-2-1-5-16(20)15-4-3-8-19-13-15;/h3-4,8,13-14,16,18H,1-2,5-7,9-12H2;1H
• InChIKey: CTPJPQNFOCPJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)-1-[2-(pyridin-3-yl)piperidin-1-yl]ethanone hydrochloride
• Synonyms: 2-Piperidin-4-yl-1-(3,4,5,6-tetrahydro-2H-[2,3']bipyridinyl-1-yl)-ethanone hydrochloride

Database IDs

• MDL Number: MFCD21606242
• PubChem SID: 162028743
• PubChem CID: 71298964

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1638227
• LogD (pH = 7.4): -1.43059
• Log P: 1.1261771
• Molar Refractivity: 83.5339 cm^3
• Polarizability: 32.80267 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false