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

• ChemBase ID: 757407
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: n1(c(CN2CC(N3CCN(C(=O)OCC)CC3)CCC2)ccc1)c1cnccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C22H31N5O2/c1-2-29-22(28)26-14-12-25(13-15-26)20-7-4-10-24(17-20)18-21-8-5-11-27(21)19-6-3-9-23-16-19/h3,5-6,8-9,11,16,20H,2,4,7,10,12-15,17-18H2,1H3
• InChIKey: BSJYSYVMERBMLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0751702
• LogD (pH = 7.4): 0.75748295
• Log P: 2.112812
• Molar Refractivity: 123.9975 cm^3
• Polarizability: 44.848515 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.46
• LOG S: -2.85
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 4