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

• ChemBase ID: 419597
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H24N4O2/c1-19-6-7-20(10-12(19)5-8-21)16-13(15(17)22)9-11-3-2-4-14(11)18-16/h9,12,21H,2-8,10H2,1H3,(H2,17,22)
• InChIKey: LJQGVRTXVYHGSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.050327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6146233
• LogD (pH = 7.4): 0.1026807
• Log P: 0.46706095
• Molar Refractivity: 87.057 cm^3
• Polarizability: 32.368237 Å^3
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.76
• Polar Surface Area: 82.69 Å^2
• Rotatable Bonds: 4