4-(4-chlorophenoxy)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine

• ChemBase ID: 414754
• Molecular Formular: C17H21ClN2OS
• Molecular Mass: 336.87944
• Monoisotopic Mass: 336.10631198
• SMILES: n1c(scc1CCN1CCC(Oc2ccc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)CCc1csc(n1)C
• InChI: InChI=1S/C17H21ClN2OS/c1-13-19-15(12-22-13)6-9-20-10-7-17(8-11-20)21-16-4-2-14(18)3-5-16/h2-5,12,17H,6-11H2,1H3
• InChIKey: WFOGFGKLJTXAII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine
• Synonyms: 4-(4-chlorophenoxy)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86356515
• LogD (pH = 7.4): 2.6199894
• Log P: 3.2712407
• Molar Refractivity: 91.216 cm^3
• Polarizability: 35.60061 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.91
• LOG S: -4.28
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5