2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 690570
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1c(CN2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-24-9-11-25(12-10-24)14-16-5-2-3-8-19(16)27-21-17(20(22)26)13-15-6-4-7-18(15)23-21/h2-3,5,8,13H,4,6-7,9-12,14H2,1H3,(H2,22,26)
• InChIKey: AFKYBNAJSREJJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-{2-[(4-methylpiperazin-1-yl)methyl]phenoxy}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15254344
• LogD (pH = 7.4): 1.617289
• Log P: 2.3710763
• Molar Refractivity: 106.584 cm^3
• Polarizability: 40.60584 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.811536

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.19
• LOG S: -2.89
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5