2-{3-[benzyl(methyl)amino]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 842050
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)c1nc2CCCc2cc1C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-25(14-16-7-3-2-4-8-16)18-10-6-12-26(15-18)22-19(21(23)27)13-17-9-5-11-20(17)24-22/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H2,23,27)
• InChIKey: JIMQGMBIUSGCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[benzyl(methyl)amino]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{3-[benzyl(methyl)amino]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{3-[benzyl(methyl)amino]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.006636576
• LogD (pH = 7.4): 1.5869014
• Log P: 3.3989987
• Molar Refractivity: 110.0219 cm^3
• Polarizability: 41.32775 Å^3
• Polar Surface Area: 62.46 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: 3.15
• LOG S: -4.55
• Polar Surface Area: 62.46 Å^2
• Rotatable Bonds: 5