1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase ID: 334338
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: N1(C(=O)CSc2ccncc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C19H23N3O2S/c23-14-17-4-2-1-3-16(17)13-21-9-11-22(12-10-21)19(24)15-25-18-5-7-20-8-6-18/h1-8,23H,9-15H2
• InChIKey: DMVGJMHCEWGPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(pyridin-4-ylsulfanyl)ethanone
• Synonyms: [2-({4-[(pyridin-4-ylthio)acetyl]piperazin-1-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 101.9864 cm^3
• Polarizability: 39.4182 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.946074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.059123695
• LogD (pH = 7.4): 0.95196694
• Log P: 0.9950924

供应商提供(Chembridge)

• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.25