N-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 391486
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1c(n[nH]c1C)CCC(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H25N5O2/c1-11-17-14(19-18-11)6-7-15(22)20-10-4-3-5-13(20)8-9-16-12(2)21/h13H,3-10H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: BHRWKYFOEVLKOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-(2-{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16129063
• LogD (pH = 7.4): -0.16826601
• Log P: -0.16049425
• Molar Refractivity: 84.5647 cm^3
• Polarizability: 31.846869 Å^3
• Polar Surface Area: 90.98 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: -0.67
• LOG S: -2.18
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 6