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

• ChemBase ID: 732300
• Molecular Formular: C20H32N4O
• Molecular Mass: 344.49428
• Monoisotopic Mass: 344.25761166
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C20H32N4O/c1-20(2,3)19(25)22-18-9-12-21-24(18)17-10-13-23(14-11-17)15-16-7-5-4-6-8-16/h4-5,9,12,16-17H,6-8,10-11,13-15H2,1-3H3,(H,22,25)
• InChIKey: XQSUIKLDVHSOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15160371
• LogD (pH = 7.4): 0.7715386
• Log P: 3.3068113
• Molar Refractivity: 115.0928 cm^3
• Polarizability: 39.389545 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.94
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5