2-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 700104
• Molecular Formular: C18H27N3OS
• Molecular Mass: 333.49148
• Monoisotopic Mass: 333.1874835
• SMILES: N1(C(=O)CSC)CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H27N3OS/c1-23-15-18(22)21-9-5-8-17(14-21)20-12-10-19(11-13-20)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-15H2,1H3
• InChIKey: FJTKOSBIFATJPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{1-[(methylthio)acetyl]-3-piperidinyl}-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.31163538
• LogD (pH = 7.4): 1.9272382
• Log P: 2.2530873
• Molar Refractivity: 98.5184 cm^3
• Polarizability: 37.91069 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: 2
• H Donor: 0
• Log P: 1.99
• LOG S: -2.4
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3