4-ethyl-3-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 843523
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2cc3c(cc2C)OCCO3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1cc2OCCOc2cc1C
• InChI: InChI=1S/C19H26N4O3/c1-3-23-18(20-21-19(23)24)14-4-6-22(7-5-14)12-15-11-17-16(10-13(15)2)25-8-9-26-17/h10-11,14H,3-9,12H2,1-2H3,(H,21,24)
• InChIKey: VQTFPTTTYBFJQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-5-{1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.71047455
• LogD (pH = 7.4): 1.0153031
• Log P: 2.1284592
• Molar Refractivity: 99.1484 cm^3
• Polarizability: 37.970592 Å^3
• Polar Surface Area: 66.4 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: 2.89
• LOG S: -4.28
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4