ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 701969
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1CC(C(=O)OCC)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C22H31N3O4/c1-4-29-21(26)22(11-13-27-2)10-5-12-25(16-22)15-18-14-23-24-20(18)17-6-8-19(28-3)9-7-17/h6-9,14H,4-5,10-13,15-16H2,1-3H3,(H,23,24)
• InChIKey: RDKCCYUWUVEIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-methoxyethyl)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527594
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09282056
• LogD (pH = 7.4): 1.559413
• Log P: 3.0329819
• Molar Refractivity: 113.043 cm^3
• Polarizability: 44.947456 Å^3
• Polar Surface Area: 76.68 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: 3.56
• LOG S: -2.49
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 6