1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-methylpiperidine

• ChemBase ID: 470058
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O/c1-12-3-2-8-20(9-12)16(22)15-11-21(19-18-15)10-13-4-6-14(17)7-5-13/h4-7,11-12H,2-3,8-10H2,1H3
• InChIKey: ZXJKXESWEMPFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-methylpiperidine
• IUPAC Traditional name: 1-{1-[(4-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-methylpiperidine
• Synonyms: 1-{[1-(4-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2479293
• LogD (pH = 7.4): 3.2479296
• Log P: 3.2479296
• Molar Refractivity: 97.8492 cm^3
• Polarizability: 32.666138 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -4.25
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3