1-[4-(3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 763448
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2sc3c(c2)cccc3)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H24N4OS/c1-16(26)24-9-11-25(12-10-24)21-18(6-4-8-23-21)14-22-15-19-13-17-5-2-3-7-20(17)27-19/h2-8,13,22H,9-12,14-15H2,1H3
• InChIKey: ZGPBEZCCDBKEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-{[(1-benzothiophen-2-ylmethyl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(1-benzothien-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13692859
• LogD (pH = 7.4): 1.8980927
• Log P: 2.8233747
• Molar Refractivity: 109.9493 cm^3
• Polarizability: 43.06916 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.73
• LOG S: -3.54
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5