ethyl 3-benzyl-1-{[3-(ethoxycarbonyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 792523
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1c[nH]nc1C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-3-28-20(26)19-18(14-23-24-19)15-25-12-8-11-22(16-25,21(27)29-4-2)13-17-9-6-5-7-10-17/h5-7,9-10,14H,3-4,8,11-13,15-16H2,1-2H3,(H,23,24)
• InChIKey: LTVHAZWWXDSLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-{[3-(ethoxycarbonyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-{[3-(ethoxycarbonyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-{[3-(ethoxycarbonyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.967064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5967181
• LogD (pH = 7.4): 3.2503169
• Log P: 3.631069
• Molar Refractivity: 111.6326 cm^3
• Polarizability: 42.9895 Å^3
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.44
• LOG S: -3.24
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6