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

• ChemBase ID: 442843
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(CN2CCC(C(=O)OCC)(Cc3ccccc3)CC2)c[nH]n1)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1c[nH]nc1C(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O4/c1-3-28-20(26)19-18(15-23-24-19)16-25-12-10-22(11-13-25,21(27)29-4-2)14-17-8-6-5-7-9-17/h5-9,15H,3-4,10-14,16H2,1-2H3,(H,23,24)
• InChIKey: DHKHYRCZIDTLCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.207732
• LogD (pH = 7.4): 3.3870442
• Log P: 3.4751613
• Molar Refractivity: 111.7866 cm^3
• Polarizability: 42.989506 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: 3.65
• LOG S: -3.38
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 6