1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one

• ChemBase ID: 463825
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: [nH]1c(cc(n1)Cc1ccccc1)C1CCN(C(=O)CC2=CCNCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)CC1=CCNCC1
• InChI: InChI=1S/C22H28N4O/c27-22(15-18-6-10-23-11-7-18)26-12-8-19(9-13-26)21-16-20(24-25-21)14-17-4-2-1-3-5-17/h1-6,16,19,23H,7-15H2,(H,24,25)
• InChIKey: CEGVIKBTVWQBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(5-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-(1,2,3,6-tetrahydropyridin-4-yl)ethanone
• Synonyms: 4-{2-[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3432237
• LogD (pH = 7.4): -0.32074523
• Log P: 1.8427017
• Molar Refractivity: 109.7029 cm^3
• Polarizability: 41.631035 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.7
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5