N-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide

• ChemBase ID: 837938
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)C2CCCCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(C1CCCCCC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H32N4O2/c1-18-8-6-7-11-21(18)23(29)26-22-12-15-25-28(22)20-13-16-27(17-14-20)24(30)19-9-4-2-3-5-10-19/h6-8,11-12,15,19-20H,2-5,9-10,13-14,16-17H2,1H3,(H,26,29)
• InChIKey: NCSOVNMJQNJHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-cycloheptanecarbonylpiperidin-4-yl)-1H-pyrazol-5-yl]-2-methylbenzamide
• IUPAC Traditional name: N-[2-(1-cycloheptanecarbonylpiperidin-4-yl)pyrazol-3-yl]-2-methylbenzamide
• Synonyms: N-{1-[1-(cycloheptylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9074018
• LogD (pH = 7.4): 3.9074736
• Log P: 3.9074745
• Molar Refractivity: 130.3149 cm^3
• Polarizability: 45.202038 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: 2.58
• LOG S: -6.22
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4