N-(1-benzylpiperidin-4-yl)-1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 399313
• Molecular Formular: C22H23ClFN5O
• Molecular Mass: 427.9023232
• Monoisotopic Mass: 427.15751628
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H23ClFN5O/c23-20-12-18(24)7-6-17(20)14-29-15-21(26-27-29)22(30)25-19-8-10-28(11-9-19)13-16-4-2-1-3-5-16/h1-7,12,15,19H,8-11,13-14H2,(H,25,30)
• InChIKey: TYEDLVGZBNDVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1-[(2-chloro-4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-1-[(2-chloro-4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.832732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8268948
• LogD (pH = 7.4): 2.5779943
• Log P: 3.7028956
• Molar Refractivity: 126.619 cm^3
• Polarizability: 43.45941 Å^3
• Polar Surface Area: 63.05 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: 3.19
• LOG S: -5.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6