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

• ChemBase ID: 533502
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2cc(SC)ccc2)cccn1
• Canonical SMILES: CSc1cccc(c1)CNCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H26N4OS/c1-16(25)23-9-11-24(12-10-23)20-18(6-4-8-22-20)15-21-14-17-5-3-7-19(13-17)26-2/h3-8,13,21H,9-12,14-15H2,1-2H3
• InChIKey: PPEBCENZKHVDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28400102
• LogD (pH = 7.4): 1.466805
• Log P: 2.4431279
• Molar Refractivity: 109.584 cm^3
• Polarizability: 41.782738 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.26
• LOG S: -2.94
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5