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

• ChemBase ID: 583455
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 374.19540533
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CC
• Canonical SMILES: COc1cc(CN2CCC(CC2)Cc2n[nH]c(=O)n2CC)cc2c1OCO2
• InChI: InChI=1S/C19H26N4O4/c1-3-23-17(20-21-19(23)24)10-13-4-6-22(7-5-13)11-14-8-15(25-2)18-16(9-14)26-12-27-18/h8-9,13H,3-7,10-12H2,1-2H3,(H,21,24)
• InChIKey: GOWRSRHQNDNXHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.519342
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6591728
• LogD (pH = 7.4): 1.1116642
• Log P: 1.8858882
• Molar Refractivity: 99.955 cm^3
• Polarizability: 38.746155 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.08
• LOG S: -2.85
• Polar Surface Area: 81.61 Å^2
• Rotatable Bonds: 6