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

• ChemBase ID: 522612
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)CCc2nc3c([nH]2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6O2/c1-2-26-18(23-24-20(26)28)13-14-9-11-25(12-10-14)19(27)8-7-17-21-15-5-3-4-6-16(15)22-17/h3-6,14H,2,7-13H2,1H3,(H,21,22)(H,24,28)
• InChIKey: LYIUAINIODEQKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.496781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1198258
• LogD (pH = 7.4): 1.3492167
• Log P: 1.3535244
• Molar Refractivity: 105.0423 cm^3
• Polarizability: 41.4077 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.15
• LOG S: -2.97
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 6