N-[2-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-2-yl)ethyl]acetamide

• ChemBase ID: 340582
• Molecular Formular: C19H24ClN5O2
• Molecular Mass: 389.87916
• Monoisotopic Mass: 389.16185271
• SMILES: c1(C(=O)N2C(CCNC(=O)C)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H24ClN5O2/c1-14(26)21-10-9-16-7-4-5-11-25(16)19(27)18-13-24(23-22-18)12-15-6-2-3-8-17(15)20/h2-3,6,8,13,16H,4-5,7,9-12H2,1H3,(H,21,26)
• InChIKey: JNEISBXLLYJUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0245461
• LogD (pH = 7.4): 2.0245464
• Log P: 2.0245464
• Molar Refractivity: 115.3068 cm^3
• Polarizability: 39.43464 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.9
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6