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

• ChemBase ID: 630006
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N1CC(OC)CCC1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1nnn(c1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-23-14-3-2-8-20(10-14)16(22)15-11-21(19-18-15)9-12-4-6-13(17)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3
• InChIKey: BIOGTCXWNNCBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 1.62
• LOG S: -3.47

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4511795
• LogD (pH = 7.4): 2.4511795
• Log P: 2.4511795
• Molar Refractivity: 99.4903 cm^3
• Polarizability: 33.39103 Å^3
• Polar Surface Area: 60.25 Å^2