ethyl 4-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate

• ChemBase ID: 837519
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: n1(c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C21H30N6O2/c1-2-29-21(28)26-14-12-25(13-15-26)18-6-3-10-24(16-18)17-19-7-4-11-27(19)20-22-8-5-9-23-20/h4-5,7-9,11,18H,2-3,6,10,12-17H2,1H3
• InChIKey: XZYKCSWRAHGDCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine-1-carboxylate
• Synonyms: ethyl 4-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.85878325
• LogD (pH = 7.4): 0.9018568
• Log P: 2.08576
• Molar Refractivity: 122.7647 cm^3
• Polarizability: 43.295048 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.51
• LOG S: -2.54
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4