N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 771750
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C20H28N4O/c1-15-10-19(16(2)24(15)20-7-4-8-21-12-20)14-23-9-5-6-18(13-23)11-22-17(3)25/h4,7-8,10,12,18H,5-6,9,11,13-14H2,1-3H3,(H,22,25)
• InChIKey: DSHJCRGGSOZTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: N-[(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: N-({1-[(2,5-dimethyl-1-pyridin-3-yl-1H-pyrrol-3-yl)methyl]piperidin-3-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.124367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8087462
• LogD (pH = 7.4): -0.12850967
• Log P: 1.5897933
• Molar Refractivity: 112.0404 cm^3
• Polarizability: 39.530052 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5