ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 693687
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)(Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C23H32ClN3O2/c1-4-12-27-18(3)20(16-25-27)17-26-13-10-23(11-14-26,22(28)29-5-2)15-19-6-8-21(24)9-7-19/h6-9,16H,4-5,10-15,17H2,1-3H3
• InChIKey: CIZWVRJCEUETJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-chlorophenyl)methyl]-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-chlorobenzyl)-1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3836148
• LogD (pH = 7.4): 4.1303453
• Log P: 4.7356386
• Molar Refractivity: 129.8278 cm^3
• Polarizability: 45.77266 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.75
• LOG S: -4.8
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5