1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 840133
• Molecular Formular: C22H25ClN6O
• Molecular Mass: 424.9265
• Monoisotopic Mass: 424.17783713
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C22H25ClN6O/c1-27-12-8-19(9-13-27)29(14-17-6-10-24-11-7-17)22(30)21-16-28(26-25-21)15-18-4-2-3-5-20(18)23/h2-7,10-11,16,19H,8-9,12-15H2,1H3
• InChIKey: BBHTUDXLPVGXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-chlorobenzyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.27385688
• LogD (pH = 7.4): 1.5983832
• Log P: 2.5661974
• Molar Refractivity: 129.1424 cm^3
• Polarizability: 44.715706 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.62
• LOG S: -2.6
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6