N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

• ChemBase ID: 535204
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(C(=O)N(Cc2cnccc2)CC2CCN(CC2)C2CCCC2)[nH]c(cc1)CC
• Canonical SMILES: CCc1ccc([nH]1)C(=O)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O/c1-2-21-9-10-23(26-21)24(29)28(18-20-6-5-13-25-16-20)17-19-11-14-27(15-12-19)22-7-3-4-8-22/h5-6,9-10,13,16,19,22,26H,2-4,7-8,11-12,14-15,17-18H2,1H3
• InChIKey: YEPUBIFPJVVKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
• Synonyms: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-ethyl-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18470934
• LogD (pH = 7.4): 0.84052825
• Log P: 3.3421166
• Molar Refractivity: 118.3778 cm^3
• Polarizability: 45.34381 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -2.69
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 7