1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase ID: 318992
• Molecular Formular: C16H24ClN5O2
• Molecular Mass: 353.84706
• Monoisotopic Mass: 353.16185271
• SMILES: c1(C(=O)N2CCC(N3CCCCC3)(C(=O)N)CC2)n(ncc1Cl)C
• Canonical SMILES: Clc1cnn(c1C(=O)N1CCC(CC1)(C(=O)N)N1CCCCC1)C
• InChI: InChI=1S/C16H24ClN5O2/c1-20-13(12(17)11-19-20)14(23)21-9-5-16(6-10-21,15(18)24)22-7-3-2-4-8-22/h11H,2-10H2,1H3,(H2,18,24)
• InChIKey: NJOLEPORYZEZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• Synonyms: 1'-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-1,4'-bipiperidine-4'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.526238
• LogD (pH = 7.4): -0.7564646
• Log P: -4.9579836E-4
• Molar Refractivity: 104.0552 cm^3
• Polarizability: 35.268753 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.09
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3