1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 316815
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C19H21N5OS/c25-19(24-11-5-4-8-17(24)18-20-10-13-26-18)16-14-23(22-21-16)12-9-15-6-2-1-3-7-15/h1-3,6-7,10,13-14,17H,4-5,8-9,11-12H2
• InChIKey: JEFJYZYYZJIJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-(1,3-thiazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.235797
• LogD (pH = 7.4): 3.2359598
• Log P: 3.235962
• Molar Refractivity: 112.2211 cm^3
• Polarizability: 38.09337 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -4.56
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5