ethyl 4-benzyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate

• ChemBase ID: 575604
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2ccccc2)CC1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-4-27-21(26)22(14-19-8-6-5-7-9-19)10-12-24(13-11-22)16-20-15-23-25(17-20)18(2)3/h5-9,15,17-18H,4,10-14,16H2,1-3H3
• InChIKey: CWUWXIYRZMIBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-benzyl-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-benzyl-1-[(1-isopropylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-benzyl-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7161404
• LogD (pH = 7.4): 3.3986576
• Log P: 3.8260853
• Molar Refractivity: 119.7681 cm^3
• Polarizability: 42.151802 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.6
• LOG S: -3.61
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5