2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase ID: 579131
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(N2CCN(Cc3c(cc4c(c3)CCC4)OC)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCN(CC1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H26N4O2/c1-27-19-12-16-4-2-3-15(16)11-18(19)14-24-7-9-25(10-8-24)20-13-17(21(22)26)5-6-23-20/h5-6,11-13H,2-4,7-10,14H2,1H3,(H2,22,26)
• InChIKey: CMFZIRQBHHSJHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• Synonyms: 2-{4-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperazin-1-yl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853501
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0478249
• LogD (pH = 7.4): 2.527249
• Log P: 2.7303221
• Molar Refractivity: 107.7287 cm^3
• Polarizability: 40.15555 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -3.96
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 5