ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 470239
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: c1(c(n(nc1)CC)C)CN1CC(C(=O)OCC)(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cnn(c1C)CC)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-5-26-18(3)20(15-24-26)16-25-12-8-11-23(17-25,22(27)29-6-2)14-19-9-7-10-21(13-19)28-4/h7,9-10,13,15H,5-6,8,11-12,14,16-17H2,1-4H3
• InChIKey: PXFQZOBFMNTGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6482972
• LogD (pH = 7.4): 2.3779614
• Log P: 3.6073077
• Molar Refractivity: 126.8082 cm^3
• Polarizability: 44.58619 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.21
• LOG S: -3.37
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 5