1-[(2-chlorophenyl)methyl]-N-methyl-N-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 405540
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCN1CCCCC1
• InChI: InChI=1S/C18H24ClN5O/c1-22(11-12-23-9-5-2-6-10-23)18(25)17-14-24(21-20-17)13-15-7-3-4-8-16(15)19/h3-4,7-8,14H,2,5-6,9-13H2,1H3
• InChIKey: SVTQGWKTHSTOGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29854348
• LogD (pH = 7.4): 2.0722501
• Log P: 2.9016013
• Molar Refractivity: 111.3967 cm^3
• Polarizability: 37.87204 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -2.51
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6