2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 335208
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N2O3/c1-28-19-8-4-6-16(12-19)23(27)17-7-5-11-25(15-17)22(26)13-18-14-24-21-10-3-2-9-20(18)21/h2-4,6,8-10,12,14,17,24H,5,7,11,13,15H2,1H3
• InChIKey: GYNPHJUNHXNWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)-1-[3-(3-methoxybenzoyl)piperidin-1-yl]ethanone
• Synonyms: [1-(1H-indol-3-ylacetyl)piperidin-3-yl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1757514
• LogD (pH = 7.4): 3.1757514
• Log P: 3.1757514
• Molar Refractivity: 108.5759 cm^3
• Polarizability: 42.915485 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -4.91
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 5