N-{1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase ID: 715477
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC2CCCC2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C)CCC1CCCC1
• InChI: InChI=1S/C24H32N4O2/c1-18-6-2-5-9-21(18)24(30)26-22-12-15-25-28(22)20-13-16-27(17-14-20)23(29)11-10-19-7-3-4-8-19/h2,5-6,9,12,15,19-20H,3-4,7-8,10-11,13-14,16-17H2,1H3,(H,26,30)
• InChIKey: ARLLRSBTSDSMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide
• IUPAC Traditional name: N-{2-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]pyrazol-3-yl}-2-methylbenzamide
• Synonyms: N-{1-[1-(3-cyclopentylpropanoyl)-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): 3.6514366
• LogD (pH = 7.4): 3.6515062
• Log P: 3.6515071
• Molar Refractivity: 130.289 cm^3
• Polarizability: 45.202038 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -6.46
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6