1-ethyl-4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase ID: 698651
• Molecular Formular: C18H22N4
• Molecular Mass: 294.39408
• Monoisotopic Mass: 294.18444672
• SMILES: c1(cn(c(c1)C#N)CC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H22N4/c1-2-22-14-15(11-18(22)12-19)13-21-9-5-17(6-10-21)16-3-7-20-8-4-16/h3-4,7-8,11,14,17H,2,5-6,9-10,13H2,1H3
• InChIKey: VTOFDQZFQMGYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 1-ethyl-4-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}pyrrole-2-carbonitrile
• Synonyms: 1-ethyl-4-{[4-(4-pyridinyl)-1-piperidinyl]methyl}-1H-pyrrole-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.51316
• LogD (pH = 7.4): 1.3679701
• Log P: 2.4046247
• Molar Refractivity: 89.2326 cm^3
• Polarizability: 33.943527 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.43
• LOG S: -0.53
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4