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

• ChemBase ID: 631596
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1Cn1nnc(c1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H20ClN5O/c21-16-8-2-1-7-15(16)13-25-14-18(23-24-25)20(27)26-12-6-4-10-19(26)17-9-3-5-11-22-17/h1-3,5,7-9,11,14,19H,4,6,10,12-13H2
• InChIKey: YDEROZBDHICDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6689231
• LogD (pH = 7.4): 3.683003
• Log P: 3.6831856
• Molar Refractivity: 115.0564 cm^3
• Polarizability: 39.51282 Å^3
• Polar Surface Area: 63.91 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: 2.75
• LOG S: -4.66
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4