1-(1-benzothiophen-5-ylmethyl)-4-methylpiperazine

• ChemBase ID: 722161
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: N1(Cc2cc3c(scc3)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc2c(c1)ccs2
• InChI: InChI=1S/C14H18N2S/c1-15-5-7-16(8-6-15)11-12-2-3-14-13(10-12)4-9-17-14/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: DUZSQNFRPAGJCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-5-ylmethyl)-4-methylpiperazine
• IUPAC Traditional name: 1-(1-benzothiophen-5-ylmethyl)-4-methylpiperazine
• Synonyms: 1-(1-benzothien-5-ylmethyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.071732864
• LogD (pH = 7.4): 1.7010254
• Log P: 2.6377869
• Molar Refractivity: 73.9909 cm^3
• Polarizability: 29.917635 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -0.94
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2