5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole

• ChemBase ID: 864755
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCN(C(=O)N2CCOCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H26N4O4/c1-21-17-4-3-16(27-2)13-15(17)14-18(21)19(25)22-5-7-23(8-6-22)20(26)24-9-11-28-12-10-24/h3-4,13-14H,5-12H2,1-2H3
• InChIKey: DYPSGYRHUMMHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-methoxy-1-methyl-2-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]indole
• Synonyms: 5-methoxy-1-methyl-2-{[4-(4-morpholinylcarbonyl)-1-piperazinyl]carbonyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3253261
• LogD (pH = 7.4): 0.32532623
• Log P: 0.32532623
• Molar Refractivity: 105.1196 cm^3
• Polarizability: 40.817375 Å^3
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.48
• LOG S: -2.92
• Polar Surface Area: 67.25 Å^2
• Rotatable Bonds: 2