3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one

• ChemBase ID: 674760
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2C(CN(c3c(OC)cccc3)CC2)C)c(=O)[nH]c2c(c1)CCC2
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)c1cc2CCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O3/c1-14-13-23(18-8-3-4-9-19(18)27-2)10-11-24(14)21(26)16-12-15-6-5-7-17(15)22-20(16)25/h3-4,8-9,12,14H,5-7,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: QCBRNHNKUKSHMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1H,2H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• IUPAC Traditional name: 3-[4-(2-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1H,5H,6H,7H-cyclopenta[b]pyridin-2-one
• Synonyms: 3-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]carbonyl}-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7455285
• LogD (pH = 7.4): 1.7457788
• Log P: 1.7458885
• Molar Refractivity: 105.9887 cm^3
• Polarizability: 39.522263 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.98
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3