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

• ChemBase ID: 488830
• Molecular Formular: C25H32N4O
• Molecular Mass: 404.54778
• Monoisotopic Mass: 404.25761166
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H32N4O/c30-25(19-4-2-1-3-5-19)27-23-6-9-26-29(23)22-7-10-28(11-8-22)24-20-13-17-12-18(15-20)16-21(24)14-17/h1-6,9,17-18,20-22,24H,7-8,10-16H2,(H,27,30)
• InChIKey: WEJOIARMFDYMNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29422024
• LogD (pH = 7.4): 0.75938064
• Log P: 3.7848904
• Molar Refractivity: 130.6495 cm^3
• Polarizability: 45.90439 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.63
• LOG S: -5.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4