2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 712224
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ccncc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O/c1-16-14-22-8-7-20(16)24-9-4-10-25(12-11-24)21(26)13-17-15-23-19-6-3-2-5-18(17)19/h2-3,5-8,14-15,23H,4,9-13H2,1H3
• InChIKey: CJBYBKFYYNXORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 3-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.057808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4596484
• LogD (pH = 7.4): 1.5198467
• Log P: 2.4441142
• Molar Refractivity: 104.366 cm^3
• Polarizability: 40.51887 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.87
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3