N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 329372
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: C(=O)(c1[nH]ccc1)NCC1CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)CNC(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H26N4O/c1-2-15-7-8-17(21-11-15)14-23-10-4-5-16(13-23)12-22-19(24)18-6-3-9-20-18/h3,6-9,11,16,20H,2,4-5,10,12-14H2,1H3,(H,22,24)
• InChIKey: MHHSQDCWHPNMGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-({1-[(5-ethylpyridin-2-yl)methyl]piperidin-3-yl}methyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.797918
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06285754
• LogD (pH = 7.4): 1.7264342
• Log P: 2.1226737
• Molar Refractivity: 96.4154 cm^3
• Polarizability: 36.86109 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.05
• LOG S: -2.03
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6