4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,6-tetrahydropyridine

• ChemBase ID: 840854
• Molecular Formular: C17H28N4
• Molecular Mass: 288.43102
• Monoisotopic Mass: 288.23139692
• SMILES: c1(cn(nc1)C)C1=CCN(CCC2N(C)CCCC2)CC1
• Canonical SMILES: CN1CCCCC1CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C17H28N4/c1-19-9-4-3-5-17(19)8-12-21-10-6-15(7-11-21)16-13-18-20(2)14-16/h6,13-14,17H,3-5,7-12H2,1-2H3
• InChIKey: VAORXRQCTUAERR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridine
• Synonyms: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.3767483
• LogD (pH = 7.4): -0.8337211
• Log P: 1.7670175
• Molar Refractivity: 101.0698 cm^3
• Polarizability: 34.28339 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.01
• LOG S: -2.01
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4