N-{1-[1-(adamantan-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 370131
• Molecular Formular: C26H32N4O3
• Molecular Mass: 448.55728
• Monoisotopic Mass: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(C2C3CC4CC2CC(C3)C4)CC1)NC(=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)Nc1ccnn1C1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H32N4O3/c31-26(18-1-2-22-23(14-18)33-15-32-22)28-24-3-6-27-30(24)21-4-7-29(8-5-21)25-19-10-16-9-17(12-19)13-20(25)11-16/h1-3,6,14,16-17,19-21,25H,4-5,7-13,15H2,(H,28,31)
• InChIKey: LPLDZDCLTBZNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.113688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.082545586
• LogD (pH = 7.4): 0.38263237
• Log P: 3.408124
• Molar Refractivity: 136.4164 cm^3
• Polarizability: 48.371174 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.27
• LOG S: -5.31
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4