1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase ID: 535709
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1CCN(CC1)CCCCOC
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C21H31N3O2/c1-18-17-19-7-3-4-8-20(19)24(18)11-9-21(25)23-14-12-22(13-15-23)10-5-6-16-26-2/h3-4,7-8,17H,5-6,9-16H2,1-2H3
• InChIKey: QDTPKVQCWQRPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(4-methoxybutyl)piperazin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• Synonyms: 1-{3-[4-(4-methoxybutyl)piperazin-1-yl]-3-oxopropyl}-2-methyl-1H-indole

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.8580825
• Log P: 2.2281172
• Molar Refractivity: 106.1941 cm^3
• Polarizability: 42.11068 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.20960668

供应商提供(Chembridge)

• Log P: 3.41
• LOG S: -4.71
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0