1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine

• ChemBase ID: 557613
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(c1scc2c1CCCC2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-4-8-20-18(14)21-9-11-22(12-10-21)19(23)17-16-7-3-2-6-15(16)13-24-17/h4-5,8,13H,2-3,6-7,9-12H2,1H3
• InChIKey: IHRFOWCTCDJQHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperazine
• Synonyms: 1-(3-methyl-2-pyridinyl)-4-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1056714
• LogD (pH = 7.4): 4.149753
• Log P: 4.26482
• Molar Refractivity: 99.0483 cm^3
• Polarizability: 36.54069 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: 3.18
• LOG S: -4.41
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2