1-methyl-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole

• ChemBase ID: 860506
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(c2c(cc1)ccc(c2)CN1CCN(CC1)CCOc1ccccc1)C
• Canonical SMILES: Cn1ccc2c1cc(cc2)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C22H27N3O/c1-23-10-9-20-8-7-19(17-22(20)23)18-25-13-11-24(12-14-25)15-16-26-21-5-3-2-4-6-21/h2-10,17H,11-16,18H2,1H3
• InChIKey: URRQTXHNQMGQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}-1H-indole
• IUPAC Traditional name: 1-methyl-6-{[4-(2-phenoxyethyl)piperazin-1-yl]methyl}indole
• Synonyms: 1-methyl-6-{[4-(2-phenoxyethyl)-1-piperazinyl]methyl}-1H-indole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.124011
• LogD (pH = 7.4): 2.898295
• Log P: 3.7282498
• Molar Refractivity: 107.1862 cm^3
• Polarizability: 42.86975 Å^3
• Polar Surface Area: 20.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.06
• LOG S: -3.35
• Polar Surface Area: 20.64 Å^2
• Rotatable Bonds: 6