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

• ChemBase ID: 644460
• Molecular Formular: C26H30N4O2
• Molecular Mass: 430.542
• Monoisotopic Mass: 430.23687622
• SMILES: n1(c(CN2CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H30N4O2/c1-2-32-24(31)26(14-6-12-22-10-4-3-5-11-22)15-8-18-29(21-26)20-23-13-7-19-30(23)25-27-16-9-17-28-25/h3-7,9-13,16-17,19H,2,8,14-15,18,20-21H2,1H3/b12-6+
• InChIKey: JJPPVYOJTQCJFZ-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0951529
• LogD (pH = 7.4): 3.8326466
• Log P: 5.0274606
• Molar Refractivity: 138.1021 cm^3
• Polarizability: 48.951645 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.82
• LOG S: -4.69
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 7