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

• ChemBase ID: 556225
• Molecular Formular: C21H30ClN5O
• Molecular Mass: 403.9488
• Monoisotopic Mass: 403.21388829
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CC1CCN(CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CCC(CC1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C)C
• InChI: InChI=1S/C21H30ClN5O/c1-16(2)12-26-10-8-17(9-11-26)13-25(3)21(28)20-15-27(24-23-20)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3
• InChIKey: DZUCFIGFMVHIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.32420266
• LogD (pH = 7.4): 1.3767086
• Log P: 3.7643006
• Molar Refractivity: 125.2489 cm^3
• Polarizability: 43.38495 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -3.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6