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

• ChemBase ID: 698877
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1(c(CN2CC(C(=O)OCC)(CCC2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cccn1c1ncccn1)C(=O)OCC
• InChI: InChI=1S/C20H28N4O3/c1-3-27-18(25)20(9-14-26-2)8-5-12-23(16-20)15-17-7-4-13-24(17)19-21-10-6-11-22-19/h4,6-7,10-11,13H,3,5,8-9,12,14-16H2,1-2H3
• InChIKey: DFMZRDATZQOKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.42
• LOG S: -2.17
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7

JChem

• LogD (pH = 5.5): -0.31419814
• LogD (pH = 7.4): 1.4491631
• Log P: 2.490189
• Molar Refractivity: 114.3684 cm^3
• Polarizability: 40.213943 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 0
• Lipinski's Rule of Five: true