2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide

• ChemBase ID: 492160
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: N1(C2(CNC(=O)c3cc4cc(oc4cc3)C)CCCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1(CCCC1)CNC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C21H29N3O2/c1-16-13-18-14-17(5-6-19(18)26-16)20(25)22-15-21(7-3-4-8-21)24-11-9-23(2)10-12-24/h5-6,13-14H,3-4,7-12,15H2,1-2H3,(H,22,25)
• InChIKey: MVDSZRJTLOIBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.806879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22493033
• LogD (pH = 7.4): 1.5428114
• Log P: 2.5504816
• Molar Refractivity: 104.3959 cm^3
• Polarizability: 41.165886 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.66
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 4