5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 693585
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H33N3O2/c1-4-20-7-10-22(24-20)23(27)26(17-19-11-14-25(2)15-12-19)16-13-18-5-8-21(28-3)9-6-18/h5-10,19,24H,4,11-17H2,1-3H3
• InChIKey: YJFYEHCGUIGRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide
• Synonyms: 5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15925205
• LogD (pH = 7.4): 1.7737997
• Log P: 3.3360772
• Molar Refractivity: 115.3397 cm^3
• Polarizability: 43.96459 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.19
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 8