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

• ChemBase ID: 320602
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-23-13-6-8-20(9-7-13)16(22)15-11-21(19-18-15)10-12-4-2-3-5-14(12)17/h2-5,11,13H,6-10H2,1H3
• InChIKey: MMQLGWVRTINOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9937766
• LogD (pH = 7.4): 1.9937767
• Log P: 1.9937767
• Molar Refractivity: 99.7111 cm^3
• Polarizability: 33.396473 Å^3
• Polar Surface Area: 60.25 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: 0.56
• LOG S: -2.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3