N-(4-chloro-3-fluorophenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 380101
• Molecular Formular: C14H19ClFN3OS
• Molecular Mass: 331.8365632
• Monoisotopic Mass: 331.09213914
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(c(cc1)Cl)F
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H19ClFN3OS/c1-21-9-8-18-4-6-19(7-5-18)14(20)17-11-2-3-12(15)13(16)10-11/h2-3,10H,4-9H2,1H3,(H,17,20)
• InChIKey: KVZIDBKGRGUIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-fluorophenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chloro-3-fluorophenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• Synonyms: N-(4-chloro-3-fluorophenyl)-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.921739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0695755
• LogD (pH = 7.4): 2.521779
• Log P: 2.710998
• Molar Refractivity: 87.5883 cm^3
• Polarizability: 32.857307 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.24
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4