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

• ChemBase ID: 783771
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: c1(cn(nc1)Cc1ccccc1)C1=CCN(CC1)CCN1CCCCC1
• Canonical SMILES: C1CCN(CC1)CCN1CCC(=CC1)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C22H30N4/c1-3-7-20(8-4-1)18-26-19-22(17-23-26)21-9-13-25(14-10-21)16-15-24-11-5-2-6-12-24/h1,3-4,7-9,17,19H,2,5-6,10-16,18H2
• InChIKey: DFYQTVVWFWEKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzyl-1H-pyrazol-4-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: 4-(1-benzylpyrazol-4-yl)-1-[2-(piperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine
• Synonyms: 4-(1-benzyl-1H-pyrazol-4-yl)-1-(2-piperidin-1-ylethyl)-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15109628
• LogD (pH = 7.4): 1.2278799
• Log P: 3.3717637
• Molar Refractivity: 121.1468 cm^3
• Polarizability: 42.063534 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -3.38
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 6