1-(1-benzothiophene-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase ID: 674666
• Molecular Formular: C19H19N3OS
• Molecular Mass: 337.43866
• Monoisotopic Mass: 337.12488324
• SMILES: C(=O)(N1CCN(c2ncccc2C)CC1)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H19N3OS/c1-14-3-2-7-20-18(14)21-8-10-22(11-9-21)19(23)16-4-5-17-15(13-16)6-12-24-17/h2-7,12-13H,8-11H2,1H3
• InChIKey: QNGBTUZUWPMICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophene-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(1-benzothiophene-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• Synonyms: 1-(1-benzothien-5-ylcarbonyl)-4-(3-methyl-2-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6165605
• LogD (pH = 7.4): 3.6606424
• Log P: 3.7757094
• Molar Refractivity: 98.0163 cm^3
• Polarizability: 37.56396 Å^3
• Polar Surface Area: 36.44 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: 3.34
• LOG S: -4.51
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2