N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase ID: 627681
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1CCC(CC1)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-13-20(17(2)25(16)3)22(28)26-11-8-18(9-12-26)6-7-21(27)24-15-19-5-4-10-23-14-19/h4-5,10,13-14,18H,6-9,11-12,15H2,1-3H3,(H,24,27)
• InChIKey: WOYJVMXYJGIYFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-3-[1-(1,2,5-trimethylpyrrole-3-carbonyl)piperidin-4-yl]propanamide
• Synonyms: N-(pyridin-3-ylmethyl)-3-{1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.238795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5311966
• LogD (pH = 7.4): 1.6027223
• Log P: 1.603736
• Molar Refractivity: 111.6173 cm^3
• Polarizability: 41.907997 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.34
• LOG S: -2.29
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6