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

• ChemBase ID: 333526
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-5-7-21(15)24-10-11-25(16(2)14-24)22(26)20-13-17-12-18(27-3)8-9-19(17)23-20/h4-9,12-13,16,23H,10-11,14H2,1-3H3
• InChIKey: YIPXMTRVZYMHGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.64858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7921138
• LogD (pH = 7.4): 3.8004568
• Log P: 3.8005662
• Molar Refractivity: 108.3656 cm^3
• Polarizability: 41.882423 Å^3
• Polar Surface Area: 48.57 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: 2.06
• LOG S: -3.61
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 3