1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 522841
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H26N4O/c1-15-6-7-16(2)22-21(15)19(17(3)24-22)13-20(27)26-11-9-25(10-12-26)18-5-4-8-23-14-18/h4-8,14,24H,9-13H2,1-3H3
• InChIKey: RPQYDBVYWIMHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[4-(pyridin-3-yl)piperazin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• Synonyms: 2,4,7-trimethyl-3-{2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.964773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8093612
• LogD (pH = 7.4): 3.09142
• Log P: 3.097137
• Molar Refractivity: 109.6915 cm^3
• Polarizability: 42.206375 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: 2.88
• LOG S: -4.3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3