1-[(4-methoxyphenyl)methyl]-4-[3-(methylsulfanyl)butyl]piperazin-2-one

• ChemBase ID: 433241
• Molecular Formular: C17H26N2O2S
• Molecular Mass: 322.46554
• Monoisotopic Mass: 322.17149908
• SMILES: N1(C(=O)CN(CCC(SC)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CSC(CCN1CCN(C(=O)C1)Cc1ccc(cc1)OC)C
• InChI: InChI=1S/C17H26N2O2S/c1-14(22-3)8-9-18-10-11-19(17(20)13-18)12-15-4-6-16(21-2)7-5-15/h4-7,14H,8-13H2,1-3H3
• InChIKey: MIIWOTYDYMDRCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-[3-(methylsulfanyl)butyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-[3-(methylsulfanyl)butyl]piperazin-2-one
• Synonyms: 1-(4-methoxybenzyl)-4-[3-(methylthio)butyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.48274252
• LogD (pH = 7.4): 1.8693513
• Log P: 2.0248725
• Molar Refractivity: 93.1004 cm^3
• Polarizability: 36.325005 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.59
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7