4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

• ChemBase ID: 835315
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: n1nc(cn1CC1CCN(Cc2nccs2)CC1)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnn(c1)CC1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C17H25N5S/c1-2-4-15(3-1)16-12-22(20-19-16)11-14-5-8-21(9-6-14)13-17-18-7-10-23-17/h7,10,12,14-15H,1-6,8-9,11,13H2
• InChIKey: PFCRWQLXCXTZGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidine
• Synonyms: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.91177255
• LogD (pH = 7.4): 2.4847512
• Log P: 2.764373
• Molar Refractivity: 103.9282 cm^3
• Polarizability: 35.64485 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -2.61
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5