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

• ChemBase ID: 466620
• Molecular Formular: C22H21N5OS
• Molecular Mass: 403.50004
• Monoisotopic Mass: 403.14668132
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N5OS/c28-22(27-12-4-3-10-20(27)21-23-11-13-29-21)19-15-26(25-24-19)14-17-8-5-7-16-6-1-2-9-18(16)17/h1-2,5-9,11,13,15,20H,3-4,10,12,14H2
• InChIKey: JRVAGFFUSKOBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[1-(1-naphthylmethyl)-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): 3.9366124
• LogD (pH = 7.4): 3.9367754
• Log P: 3.9367774
• Molar Refractivity: 123.9163 cm^3
• Polarizability: 43.80108 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: 3.05
• LOG S: -4.85
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4