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

• ChemBase ID: 432400
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(CCC=C(C)C)C)NC(=O)c1ccccc1
• Canonical SMILES: CC(CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1)CCC=C(C)C
• InChI: InChI=1S/C24H34N4O/c1-19(2)8-7-9-20(3)18-27-16-13-22(14-17-27)28-23(12-15-25-28)26-24(29)21-10-5-4-6-11-21/h4-6,8,10-12,15,20,22H,7,9,13-14,16-18H2,1-3H3,(H,26,29)
• InChIKey: KIEJMXQYTIUZKW-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}benzamide
• IUPAC Traditional name: N-{2-[1-(2,6-dimethylhept-5-en-1-yl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(2,6-dimethyl-5-hepten-1-yl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1461115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0770358
• LogD (pH = 7.4): 2.1531484
• Log P: 4.5131054
• Molar Refractivity: 132.7461 cm^3
• Polarizability: 46.021183 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: 4.72
• LOG S: -6.49
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 8