1-[(1-ethylpiperidin-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 464800
• Molecular Formular: C17H28N4O
• Molecular Mass: 304.43042
• Monoisotopic Mass: 304.22631154
• SMILES: C(=O)(N1CCN(CC2CN(CCC2)CC)CC1)c1[nH]ccc1
• Canonical SMILES: CCN1CCCC(C1)CN1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H28N4O/c1-2-19-8-4-5-15(13-19)14-20-9-11-21(12-10-20)17(22)16-6-3-7-18-16/h3,6-7,15,18H,2,4-5,8-14H2,1H3
• InChIKey: NKGZZUWAMZNKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[(1-ethylpiperidin-3-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.226126
• LogD (pH = 7.4): -1.3170712
• Log P: 1.0040146
• Molar Refractivity: 90.5351 cm^3
• Polarizability: 34.566906 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.13
• LOG S: -2.62
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 4