1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine

• ChemBase ID: 421140
• Molecular Formular: C23H31N3S
• Molecular Mass: 381.57734
• Monoisotopic Mass: 381.22386901
• SMILES: N1(C2CN(Cc3ccc(SC)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H31N3S/c1-27-23-11-9-20(10-12-23)18-24-13-5-8-22(19-24)26-16-14-25(15-17-26)21-6-3-2-4-7-21/h2-4,6-7,9-12,22H,5,8,13-19H2,1H3
• InChIKey: XKKFYYORFPMKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• IUPAC Traditional name: 1-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)-4-phenylpiperazine
• Synonyms: 1-{1-[4-(methylthio)benzyl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4883254
• LogD (pH = 7.4): 3.2410502
• Log P: 4.7653084
• Molar Refractivity: 119.1385 cm^3
• Polarizability: 46.02159 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.47
• LOG S: -3.68
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4