N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

• ChemBase ID: 425539
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cc(n(c1C)C)C)Cc1ccncc1
• InChI: InChI=1S/C23H34N4O2/c1-18-15-22(19(2)25(18)3)23(28)27(16-20-5-9-24-10-6-20)17-21-7-11-26(12-8-21)13-14-29-4/h5-6,9-10,15,21H,7-8,11-14,16-17H2,1-4H3
• InChIKey: LGLZINULPYSQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)pyrrole-3-carboxamide
• Synonyms: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-1,2,5-trimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2942116
• LogD (pH = 7.4): 0.47848803
• Log P: 1.9211531
• Molar Refractivity: 118.653 cm^3
• Polarizability: 44.75731 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -1.86
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8