ethyl 3-benzyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 418748
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]c(c2)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1n[nH]c(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-27-21(26)22(14-18-9-6-5-7-10-18)11-8-12-25(16-22)15-19-13-20(17(2)3)24-23-19/h5-7,9-10,13,17H,4,8,11-12,14-16H2,1-3H3,(H,23,24)
• InChIKey: ONADALHHEAMSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-benzyl-1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.18474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0998604
• LogD (pH = 7.4): 3.7967157
• Log P: 4.253462
• Molar Refractivity: 108.8538 cm^3
• Polarizability: 42.153828 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.73
• LOG S: -4.11
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5