1-{4-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 857183
• Molecular Formular: C17H21ClN4OS
• Molecular Mass: 364.89284
• Monoisotopic Mass: 364.11245999
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2sc(cc2)Cl)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1ccc(s1)Cl
• InChI: InChI=1S/C17H21ClN4OS/c1-13(23)21-7-9-22(10-8-21)17-14(3-2-6-20-17)11-19-12-15-4-5-16(18)24-15/h2-6,19H,7-12H2,1H3
• InChIKey: AJTJSZJSUCHTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[3-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• Synonyms: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(5-chloro-2-thienyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22870709
• LogD (pH = 7.4): 1.974969
• Log P: 2.4978328
• Molar Refractivity: 97.6797 cm^3
• Polarizability: 37.497158 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: 0.11
• LOG S: -3.06
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5