4-(1H-pyrazol-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 703948
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(Cc2c(CC1)cccc2)C1CCN(C(=O)CCCc2c[nH]nc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCc2c(C1)cccc2)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H28N4O/c26-21(7-3-4-17-14-22-23-15-17)24-12-9-20(10-13-24)25-11-8-18-5-1-2-6-19(18)16-25/h1-2,5-6,14-15,20H,3-4,7-13,16H2,(H,22,23)
• InChIKey: HGQMUYCVYBXZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[4-(1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• Synonyms: 2-{1-[4-(1H-pyrazol-4-yl)butanoyl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318202
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.932185
• LogD (pH = 7.4): 0.6897118
• Log P: 2.2358928
• Molar Refractivity: 105.2439 cm^3
• Polarizability: 40.026836 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -4.15
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5