N-(2-ethylphenyl)-3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propanamide

• ChemBase ID: 580779
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1nn(cc1C1CNCCC1)CCC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C18H25N5O/c1-2-14-6-3-4-8-16(14)20-18(24)9-11-23-13-17(21-22-23)15-7-5-10-19-12-15/h3-4,6,8,13,15,19H,2,5,7,9-12H2,1H3,(H,20,24)
• InChIKey: KKHKUGULGIYRPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-3-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]propanamide
• IUPAC Traditional name: N-(2-ethylphenyl)-3-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]propanamide
• Synonyms: N-(2-ethylphenyl)-3-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67255443
• LogD (pH = 7.4): 0.31225592
• Log P: 2.5183735
• Molar Refractivity: 106.891 cm^3
• Polarizability: 36.107864 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.39
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6