ethyl 3-[(3-methoxyphenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylate

• ChemBase ID: 367791
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C1(C(=O)OCC)(CN(Cc2[nH]nc(c2)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1[nH]nc(c1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H29N3O3/c1-4-27-20(25)21(13-17-7-5-8-19(12-17)26-3)9-6-10-24(15-21)14-18-11-16(2)22-23-18/h5,7-8,11-12H,4,6,9-10,13-15H2,1-3H3,(H,22,23)
• InChIKey: MRRTUAUGELGGCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-methoxyphenyl)methyl]-1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-methoxybenzyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.609163
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55488896
• LogD (pH = 7.4): 2.3136926
• Log P: 2.9786336
• Molar Refractivity: 106.1629 cm^3
• Polarizability: 40.983772 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -3.2
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5