1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase ID: 488232
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(cn(c(c1)C#N)CC)CN1C(CC(=O)N2CCC(CC2)O)COCC1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCOCC1CC(=O)N1CCC(CC1)O
• InChI: InChI=1S/C19H28N4O3/c1-2-21-12-15(9-16(21)11-20)13-23-7-8-26-14-17(23)10-19(25)22-5-3-18(24)4-6-22/h9,12,17-18,24H,2-8,10,13-14H2,1H3
• InChIKey: SBYJCWDNCKHMEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-({3-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]morpholin-4-yl}methyl)pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-({3-[2-(4-hydroxy-1-piperidinyl)-2-oxoethyl]-4-morpholinyl}methyl)-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2047192
• LogD (pH = 7.4): -0.1895262
• Log P: -0.1341602
• Molar Refractivity: 99.4725 cm^3
• Polarizability: 38.179535 Å^3
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.5
• LOG S: -2.98
• Polar Surface Area: 81.73 Å^2
• Rotatable Bonds: 5