ethyl 4-[4-(5-benzamido-1H-pyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase ID: 604582
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: c1(n(ncc1)C1CCN(C2CCN(C(=O)OCC)CC2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C23H31N5O3/c1-2-31-23(30)27-16-9-19(10-17-27)26-14-11-20(12-15-26)28-21(8-13-24-28)25-22(29)18-6-4-3-5-7-18/h3-8,13,19-20H,2,9-12,14-17H2,1H3,(H,25,29)
• InChIKey: ZSZWJBKSPLIEIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(5-benzamido-1H-pyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[4-(5-benzamidopyrazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
• Synonyms: ethyl 4-[5-(benzoylamino)-1H-pyrazol-1-yl]-1,4'-bipiperidine-1'-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3875715
• LogD (pH = 7.4): 0.18060702
• Log P: 1.8388873
• Molar Refractivity: 131.2938 cm^3
• Polarizability: 45.58844 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -6.08
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4