1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 654542
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)C1CN(Cc2c(ccc(c2)C)C)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C19H27N5O2/c1-14-5-6-15(2)16(10-14)11-23-8-3-4-17(12-23)24-13-18(21-22-24)19(26)20-7-9-25/h5-6,10,13,17,25H,3-4,7-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: WXIBBWNOJUMYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl}-N-(2-hydroxyethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-[1-(2,5-dimethylbenzyl)-3-piperidinyl]-N-(2-hydroxyethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.693882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0096334
• LogD (pH = 7.4): 0.6913379
• Log P: 2.0258198
• Molar Refractivity: 113.1391 cm^3
• Polarizability: 38.30318 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.56
• LOG S: -3.69
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 6