4-ethyl-1-[2-(1-methylpiperidin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 410264
• Molecular Formular: C18H33N5O
• Molecular Mass: 335.48752
• Monoisotopic Mass: 335.2685107
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CCC1N(C)CCCC1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CCC1CCCCN1C
• InChI: InChI=1S/C18H33N5O/c1-3-22-17(14-15-7-10-19-11-8-15)20-23(18(22)24)13-9-16-6-4-5-12-21(16)2/h15-16,19H,3-14H2,1-2H3
• InChIKey: CPUNFWOGPJTLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-[2-(1-methylpiperidin-2-yl)ethyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-[2-(1-methylpiperidin-2-yl)ethyl]-5-(piperidin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.5059757
• LogD (pH = 7.4): -2.2849922
• Log P: 1.5252185
• Molar Refractivity: 97.411 cm^3
• Polarizability: 37.820087 Å^3
• Polar Surface Area: 51.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.36
• Polar Surface Area: 55.09 Å^2
• Rotatable Bonds: 6