N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 622998
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccccc1C
• InChI: InChI=1S/C19H27N5O2/c1-15-5-2-3-7-17(15)13-23(9-10-25)19(26)18-14-24(22-21-18)12-16-6-4-8-20-11-16/h2-3,5,7,14,16,20,25H,4,6,8-13H2,1H3
• InChIKey: ONLGVVLMEBATMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-(2-methylbenzyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8332558
• LogD (pH = 7.4): -1.3624501
• Log P: 1.3977809
• Molar Refractivity: 112.6399 cm^3
• Polarizability: 38.379578 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.49
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7