3-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 596318
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: n1c(N2CCN(C(=O)CCc3cc4c(OCO4)cc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O4/c1-25-17-6-7-20-19(21-17)23-10-8-22(9-11-23)18(24)5-3-14-2-4-15-16(12-14)27-13-26-15/h2,4,6-7,12H,3,5,8-11,13H2,1H3
• InChIKey: INONDIUGDVVBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 2-{4-[3-(1,3-benzodioxol-5-yl)propanoyl]piperazin-1-yl}-4-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.202131
• LogD (pH = 7.4): 2.2488751
• Log P: 2.2495074
• Molar Refractivity: 99.2847 cm^3
• Polarizability: 37.675644 Å^3
• Polar Surface Area: 77.02 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: 3.27
• LOG S: -4.69
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 5