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

• ChemBase ID: 490586
• Molecular Formular: C24H27ClN4O2
• Molecular Mass: 438.94978
• Monoisotopic Mass: 438.1822538
• SMILES: C1(C(=O)OCC)(CN(Cc2n(c3ncccn3)ccc2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1cccn1c1ncccn1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H27ClN4O2/c1-2-31-22(30)24(16-19-7-3-8-20(25)15-19)10-5-13-28(18-24)17-21-9-4-14-29(21)23-26-11-6-12-27-23/h3-4,6-9,11-12,14-15H,2,5,10,13,16-18H2,1H3
• InChIKey: NRCVXZLWNIVZQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1234741
• LogD (pH = 7.4): 3.8696961
• Log P: 5.0215898
• Molar Refractivity: 132.5883 cm^3
• Polarizability: 47.28822 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.93
• LOG S: -3.9
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6