ethyl 3-[(3-methoxyphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate

• ChemBase ID: 663980
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(C(=O)OCC)(CN(Cc2n[nH]cc2)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1n[nH]cc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-26-19(24)20(13-16-6-4-7-18(12-16)25-2)9-5-11-23(15-20)14-17-8-10-21-22-17/h4,6-8,10,12H,3,5,9,11,13-15H2,1-2H3,(H,21,22)
• InChIKey: CGIUYHCZVOBCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-(1H-pyrazol-3-ylmethyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-(1H-pyrazol-3-ylmethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.45
• LOG S: -2.25
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 0.9421417
• LogD (pH = 7.4): 2.6091876
• Log P: 3.0087342
• Molar Refractivity: 101.1717 cm^3
• Polarizability: 39.223248 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.190962
• H Acceptors: 4
• H Donor: 1