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

• ChemBase ID: 455335
• Molecular Formular: C16H19ClN4O
• Molecular Mass: 318.80126
• Monoisotopic Mass: 318.12473893
• SMILES: c1(C(=O)N2C(C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O/c1-12-6-4-5-9-21(12)16(22)15-11-20(19-18-15)10-13-7-2-3-8-14(13)17/h2-3,7-8,11-12H,4-6,9-10H2,1H3
• InChIKey: GNMVFSIDVAYDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2995317
• LogD (pH = 7.4): 3.2995317
• Log P: 3.2995317
• Molar Refractivity: 97.7964 cm^3
• Polarizability: 32.671623 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.58
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3