3-(4-chlorophenyl)-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase ID: 857770
• Molecular Formular: C15H17ClN2S
• Molecular Mass: 292.82688
• Monoisotopic Mass: 292.08009723
• SMILES: n1c(csc1)CN1CC(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C15H17ClN2S/c16-14-5-3-12(4-6-14)13-2-1-7-18(8-13)9-15-10-19-11-17-15/h3-6,10-11,13H,1-2,7-9H2
• InChIKey: UXTRPXWPQCIBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC Traditional name: 3-(4-chlorophenyl)-1-(1,3-thiazol-4-ylmethyl)piperidine
• Synonyms: 3-(4-chlorophenyl)-1-(1,3-thiazol-4-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4064581
• LogD (pH = 7.4): 3.1176424
• Log P: 3.608095
• Molar Refractivity: 80.8003 cm^3
• Polarizability: 31.32068 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.07
• LOG S: -2.95
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3