3-(5-chloro-2-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine

• ChemBase ID: 777418
• Molecular Formular: C17H24ClNO2S
• Molecular Mass: 341.89596
• Monoisotopic Mass: 341.12162769
• SMILES: c1(C(=O)C2CN(CCCSC)CCC2)c(ccc(c1)Cl)OC
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H24ClNO2S/c1-21-16-7-6-14(18)11-15(16)17(20)13-5-3-8-19(12-13)9-4-10-22-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3
• InChIKey: PTWNGAATKDXXDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• IUPAC Traditional name: 3-(5-chloro-2-methoxybenzoyl)-1-[3-(methylsulfanyl)propyl]piperidine
• Synonyms: (5-chloro-2-methoxyphenyl){1-[3-(methylthio)propyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.867729
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.91669446
• LogD (pH = 7.4): 2.6888232
• Log P: 3.6280363
• Molar Refractivity: 95.1384 cm^3
• Polarizability: 37.031715 Å^3
• Polar Surface Area: 29.54 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: 4.39
• LOG S: -3.56
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5