ethyl 4-({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase ID: 502753
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-26-20(25)24-9-7-18(8-10-24)21-12-17-13-22-23-19(17)16-6-5-14(2)15(3)11-16/h5-6,11,13,18,21H,4,7-10,12H2,1-3H3,(H,22,23)
• InChIKey: JKVTUOSALFEDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.510383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.06762624
• LogD (pH = 7.4): 0.9015886
• Log P: 3.1254966
• Molar Refractivity: 103.9345 cm^3
• Polarizability: 40.88635 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -4.8
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4