N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 778889
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CC=CCC2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C1CCC=CC1
• InChI: InChI=1S/C20H30N4O2/c1-20(2,3)19(26)22-17-9-12-21-24(17)16-10-13-23(14-11-16)18(25)15-7-5-4-6-8-15/h4-5,9,12,15-16H,6-8,10-11,13-14H2,1-3H3,(H,22,26)
• InChIKey: REZXFSSUMHRTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3784485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5328496
• LogD (pH = 7.4): 2.5329232
• Log P: 2.5329247
• Molar Refractivity: 114.8212 cm^3
• Polarizability: 39.155212 Å^3
• Polar Surface Area: 67.23 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: 1.12
• LOG S: -4.91
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4