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

• ChemBase ID: 709046
• Molecular Formular: C21H22N2S
• Molecular Mass: 334.47778
• Monoisotopic Mass: 334.15036971
• SMILES: C1(CN(Cc2ncsc2)CCC1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C1(CCCN(C1)Cc1cscn1)c1ccccc1
• InChI: InChI=1S/C21H22N2S/c1-3-8-18(9-4-1)21(19-10-5-2-6-11-19)12-7-13-23(16-21)14-20-15-24-17-22-20/h1-6,8-11,15,17H,7,12-14,16H2
• InChIKey: PNCZFDXPVXKVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9857345
• LogD (pH = 7.4): 3.7557878
• Log P: 4.515855
• Molar Refractivity: 110.983 cm^3
• Polarizability: 39.085983 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.89
• LOG S: -4.51
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4