4-ethyl-1-methyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 852831
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)CC2=CCNCC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)CC1=CCNCC1
• InChI: InChI=1S/C17H27N5O2/c1-3-22-16(19-20(2)17(22)24)14-5-4-10-21(12-14)15(23)11-13-6-8-18-9-7-13/h6,14,18H,3-5,7-12H2,1-2H3
• InChIKey: UOIDZDMRKMDBHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{1-[2-(1,2,3,6-tetrahydropyridin-4-yl)acetyl]piperidin-3-yl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-[1-(1,2,3,6-tetrahydropyridin-4-ylacetyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0292091
• LogD (pH = 7.4): -2.0072043
• Log P: 0.15623665
• Molar Refractivity: 93.2538 cm^3
• Polarizability: 35.440094 Å^3
• Polar Surface Area: 68.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.47
• LOG S: -2.54
• Polar Surface Area: 72.16 Å^2
• Rotatable Bonds: 4