N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-amine hydrate hydrochloride

• ChemBase ID: 61479
• Molecular Formular: C15H20ClF3N4O
• Molecular Mass: 364.7937096
• Monoisotopic Mass: 364.12777362
• SMILES: c1(ccc2c(n1)ccnc2NCC1CCNCC1)C(F)(F)F.Cl.O
• Canonical SMILES: FC(c1ccc2c(n1)ccnc2NCC1CCNCC1)(F)F.O.Cl
• InChI: InChI=1S/C15H17F3N4.ClH.H2O/c16-15(17,18)13-2-1-11-12(22-13)5-8-20-14(11)21-9-10-3-6-19-7-4-10;;/h1-2,5,8,10,19H,3-4,6-7,9H2,(H,20,21);1H;1H2
• InChIKey: RVAFFCBXKSLMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-amine hydrate hydrochloride
• IUPAC Traditional name: N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-amine hydrate hydrochloride
• Synonyms: N-(Piperidin-4-ylmethyl)-2-(trifluoromethyl)-1,6-naphthyridin-5-amine hydrochloride hydrate

Database IDs

• CAS Number: 890302-19-9
• MDL Number: MFCD08567944
• PubChem SID: 162027220
• PubChem CID: 44890802

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.273657
• LogD (pH = 7.4): -0.4324642
• Log P: 2.3485215
• Molar Refractivity: 78.9058 cm^3
• Polarizability: 30.00822 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false