N-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide

• ChemBase ID: 467605
• Molecular Formular: C28H38N4O
• Molecular Mass: 446.62752
• Monoisotopic Mass: 446.30456186
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3)CCCc1ccccc1
• InChI: InChI=1S/C28H38N4O/c33-27(8-4-7-20-5-2-1-3-6-20)30-26-9-12-29-32(26)25-10-13-31(14-11-25)28-23-16-21-15-22(18-23)19-24(28)17-21/h1-3,5-6,9,12,21-25,28H,4,7-8,10-11,13-19H2,(H,30,33)
• InChIKey: QCFNQNIIZVSIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-phenylbutanamide
• IUPAC Traditional name: N-{2-[1-(adamantan-2-yl)piperidin-4-yl]pyrazol-3-yl}-4-phenylbutanamide
• Synonyms: N-{1-[1-(2-adamantyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.526411
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1634927
• LogD (pH = 7.4): 1.6279216
• Log P: 4.654193
• Molar Refractivity: 143.9029 cm^3
• Polarizability: 51.460205 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -7.19
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7