3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 684391
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: n1c([nH]nc1CCC(=O)N1CC(c2c(C)cccc2)CCC1)N
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C17H23N5O/c1-12-5-2-3-7-14(12)13-6-4-10-22(11-13)16(23)9-8-15-19-17(18)21-20-15/h2-3,5,7,13H,4,6,8-11H2,1H3,(H3,18,19,20,21)
• InChIKey: YEDWEFCRJOVREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[3-(2-methylphenyl)piperidin-1-yl]propan-1-one
• Synonyms: 3-{3-[3-(2-methylphenyl)-1-piperidinyl]-3-oxopropyl}-1H-1,2,4-triazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3322132
• LogD (pH = 7.4): 2.3283012
• Log P: 2.3643394
• Molar Refractivity: 91.9763 cm^3
• Polarizability: 33.95933 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.85
• LOG S: -3.06
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 4