1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 831845
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C19H29N3OS/c1-20-9-7-17(8-10-20)21-11-13-22(14-12-21)19(23)15-16-3-5-18(24-2)6-4-16/h3-6,17H,7-15H2,1-2H3
• InChIKey: QCHFMVFEVYNBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 1-(1-methylpiperidin-4-yl)-4-{[4-(methylthio)phenyl]acetyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2426863
• LogD (pH = 7.4): 0.006286688
• Log P: 1.7535465
• Molar Refractivity: 103.2413 cm^3
• Polarizability: 40.12177 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.79
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4