ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 687401
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(CCOc3ccccc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1[nH]c(cc1C)C)CCOc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-4-28-22(27)23(12-14-29-19-9-6-5-7-10-19)11-8-13-25(16-23)21(26)20-17(2)15-18(3)24-20/h5-7,9-10,15,24H,4,8,11-14,16H2,1-3H3
• InChIKey: NDIXVUZXTLADNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.613882
• LogD (pH = 7.4): 3.6138823
• Log P: 3.6138823
• Molar Refractivity: 112.7932 cm^3
• Polarizability: 43.129826 Å^3
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.48
• LOG S: -5.62
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 6