4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine

• ChemBase ID: 464142
• Molecular Formular: C18H21N5S2
• Molecular Mass: 371.52284
• Monoisotopic Mass: 371.1238377
• SMILES: n1(c(nnc1SCc1nccs1)CC1CCNCC1)c1ccccc1
• Canonical SMILES: N1CCC(CC1)Cc1nnc(n1c1ccccc1)SCc1nccs1
• InChI: InChI=1S/C18H21N5S2/c1-2-4-15(5-3-1)23-16(12-14-6-8-19-9-7-14)21-22-18(23)25-13-17-20-10-11-24-17/h1-5,10-11,14,19H,6-9,12-13H2
• InChIKey: HPOQGHVXHQZISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)piperidine
• IUPAC Traditional name: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)piperidine
• Synonyms: 4-({4-phenyl-5-[(1,3-thiazol-2-ylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5831934
• LogD (pH = 7.4): -0.12579727
• Log P: 2.6487684
• Molar Refractivity: 115.1978 cm^3
• Polarizability: 40.582222 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -2.72
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 6