ethyl 1-(1-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase ID: 835239
• Molecular Formular: C26H35N5O5
• Molecular Mass: 497.5866
• Monoisotopic Mass: 497.26381925
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCC(N3CC(C(=O)OCC)CCC3)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)n1ncc(c1)NC(=O)COC
• InChI: InChI=1S/C26H35N5O5/c1-3-36-26(34)20-7-5-11-30(16-20)22-9-12-29(13-10-22)25(33)19-6-4-8-23(14-19)31-17-21(15-27-31)28-24(32)18-35-2/h4,6,8,14-15,17,20,22H,3,5,7,9-13,16,18H2,1-2H3,(H,28,32)
• InChIKey: VIBPLCMBZNGFMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(1-{3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(1-{3-[4-(2-methoxyacetamido)pyrazol-1-yl]benzoyl}piperidin-4-yl)piperidine-3-carboxylate
• Synonyms: ethyl 1'-(3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}benzoyl)-1,4'-bipiperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.094533
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0255198
• LogD (pH = 7.4): -0.43571103
• Log P: 1.1791718
• Molar Refractivity: 137.8046 cm^3
• Polarizability: 52.45611 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.37
• LOG S: -5.39
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 6