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

• ChemBase ID: 701517
• Molecular Formular: C20H23N5OS
• Molecular Mass: 381.49452
• Monoisotopic Mass: 381.16233138
• SMILES: c1(C(=O)N2C(c3nccs3)CCCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H23N5OS/c26-20(25-13-5-4-10-18(25)19-21-11-14-27-19)17-15-24(23-22-17)12-6-9-16-7-2-1-3-8-16/h1-3,7-8,11,14-15,18H,4-6,9-10,12-13H2
• InChIKey: KFDXJIRAOBRMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-2-(1,3-thiazol-2-yl)piperidine
• Synonyms: 1-{[1-(3-phenylpropyl)-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): 3.6803656
• LogD (pH = 7.4): 3.6805284
• Log P: 3.6805305
• Molar Refractivity: 116.8221 cm^3
• Polarizability: 39.93098 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.58
• LOG S: -5.02
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6