1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 590041
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H21N5OS/c1-14-6-2-3-7-15(14)12-23-13-16(21-22-23)19(25)24-10-5-4-8-17(24)18-20-9-11-26-18/h2-3,6-7,9,11,13,17H,4-5,8,10,12H2,1H3
• InChIKey: QBBSNXMCAUMXOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[1-(2-methylbenzyl)-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): 3.460557
• LogD (pH = 7.4): 3.46072
• Log P: 3.460722
• Molar Refractivity: 112.5073 cm^3
• Polarizability: 38.091946 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.32
• LOG S: -4.06
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4