1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 518506
• Molecular Formular: C21H33N3O2S
• Molecular Mass: 391.57062
• Monoisotopic Mass: 391.22934831
• SMILES: N1(C(=O)CSC(C)C)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CSC(C)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(2)27-16-21(25)24-10-4-5-19(15-24)23-13-11-22(12-14-23)18-6-8-20(26-3)9-7-18/h6-9,17,19H,4-5,10-16H2,1-3H3
• InChIKey: WXUUFJAKBOKDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1-{1-[(isopropylthio)acetyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.79194814
• LogD (pH = 7.4): 2.3733194
• Log P: 2.661243
• Molar Refractivity: 114.2474 cm^3
• Polarizability: 44.10939 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.01
• LOG S: -4.62
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 6