1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(ethylsulfanyl)propan-1-one

• ChemBase ID: 593113
• Molecular Formular: C16H23ClN2OS
• Molecular Mass: 326.88462
• Monoisotopic Mass: 326.12196205
• SMILES: N1(C(=O)C(SCC)C)CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCSC(C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H23ClN2OS/c1-3-21-13(2)16(20)19-10-8-18(9-11-19)12-14-4-6-15(17)7-5-14/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: AUMALEZDPDWARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(ethylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-(ethylsulfanyl)propan-1-one
• Synonyms: 1-(4-chlorobenzyl)-4-[2-(ethylthio)propanoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.535728
• LogD (pH = 7.4): 3.0166929
• Log P: 3.02807
• Molar Refractivity: 91.4987 cm^3
• Polarizability: 35.672092 Å^3
• Polar Surface Area: 23.55 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: 3.28
• LOG S: -4.38
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5