3-{[(2S)-4-benzylpiperazin-2-yl]methyl}-1H-indole

• ChemBase ID: 77683
• Molecular Formular: C20H23N3
• Molecular Mass: 305.41672
• Monoisotopic Mass: 305.18919775
• SMILES: N1(Cc2ccccc2)CCN[C@H](C1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: c1ccc(cc1)CN1CCN[C@H](C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N3/c1-2-6-16(7-3-1)14-23-11-10-21-18(15-23)12-17-13-22-20-9-5-4-8-19(17)20/h1-9,13,18,21-22H,10-12,14-15H2/t18-/m0/s1
• InChIKey: IDIXRJMDVPQZIV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S)-4-benzylpiperazin-2-yl]methyl}-1H-indole
• IUPAC Traditional name: 3-{[(2S)-4-benzylpiperazin-2-yl]methyl}-1H-indole
• Synonyms: (S)-1-Benzyl-3-(1H-indol-3-ylmethyl)piperazine; (S)-1-Benzyl-3-(3-indolylmethyl)piperazine; (S)-3-(4-Benzyl-2-piperazinylmethyl)indole; (S)-3-(4-苄基-2-哌嗪基甲基)吲哚

Database IDs

• CAS Number: 169458-70-2
• MDL Number: MFCD03787925
• PubChem SID: 162042555
• PubChem CID: 17998952

CALCULATED PROPERTIES

• Acid pKa: 17.117277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13558869
• LogD (pH = 7.4): 1.5074635
• Log P: 3.5503776
• Molar Refractivity: 95.4804 cm^3
• Polarizability: 38.56449 Å^3
• Polar Surface Area: 31.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%