2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxypyrimidine

• ChemBase ID: 467119
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(N2CCN(Cc3cc4c(OCO4)cc3)CC2)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O3/c1-2-23-17-5-6-19-18(20-17)22-9-7-21(8-10-22)12-14-3-4-15-16(11-14)25-13-24-15/h3-6,11H,2,7-10,12-13H2,1H3
• InChIKey: FABNEMNWRARVCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxypyrimidine
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxypyrimidine
• Synonyms: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-ethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5544696
• LogD (pH = 7.4): 2.7380784
• Log P: 2.8249857
• Molar Refractivity: 95.0518 cm^3
• Polarizability: 36.113827 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.64
• LOG S: -2.94
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 5