N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase ID: 730832
• Molecular Formular: C22H38N4O
• Molecular Mass: 374.56332
• Monoisotopic Mass: 374.30456186
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)C(C)(C)C
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)CCC=C(C)C
• InChI: InChI=1S/C22H38N4O/c1-17(2)8-7-9-18(3)16-25-14-11-19(12-15-25)26-20(10-13-23-26)24-21(27)22(4,5)6/h8,10,13,18-19H,7,9,11-12,14-16H2,1-6H3,(H,24,27)
• InChIKey: SOMOJDXMDHWBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC Traditional name: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• Synonyms: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.022263
• LogD (pH = 7.4): 2.0976303
• Log P: 4.4584675
• Molar Refractivity: 125.778 cm^3
• Polarizability: 43.808533 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -6.05
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8