3-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 841056
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)Cc2nc3c(o2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)C(=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H21N5O3/c1-2-23-17(20-21-18(23)25)12-6-5-9-22(11-12)16(24)10-15-19-13-7-3-4-8-14(13)26-15/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,21,25)
• InChIKey: HXKDMNLUDNHZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[2-(1,3-benzoxazol-2-yl)acetyl]piperidin-3-yl}-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(1,3-benzoxazol-2-ylacetyl)piperidin-3-yl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.133118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4485476
• LogD (pH = 7.4): 1.4478157
• Log P: 1.4485575
• Molar Refractivity: 93.5186 cm^3
• Polarizability: 36.92694 Å^3
• Polar Surface Area: 91.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.55
• LOG S: -2.26
• Polar Surface Area: 97.02 Å^2
• Rotatable Bonds: 4