ethyl 3-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 779335
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: n1(c(CN2CC(C(=O)OCC)(CCOc3ccccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)CCOc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-2-31-23(30)25(13-18-32-22-10-4-3-5-11-22)12-7-16-28(20-25)19-21-9-6-17-29(21)24-26-14-8-15-27-24/h3-6,8-11,14-15,17H,2,7,12-13,16,18-20H2,1H3
• InChIKey: XPKNPRCXNJQSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-(2-phenoxyethyl)-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 3-(2-phenoxyethyl)-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 0
• Log P: 4.43
• LOG S: -3.96

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3980608
• LogD (pH = 7.4): 3.164088
• Log P: 4.181214
• Molar Refractivity: 133.8771 cm^3
• Polarizability: 47.944904 Å^3
• Polar Surface Area: 69.48 Å^2