3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 837587
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)COC)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-16-20(26)24-10-4-5-17(15-24)7-8-19(25)23-13-11-22(12-14-23)18-6-2-3-9-21-18/h2-3,6,9,17H,4-5,7-8,10-16H2,1H3
• InChIKey: GXHWSFVEUYSAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[1-(2-methoxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[1-(methoxyacetyl)piperidin-3-yl]propanoyl}-4-pyridin-2-ylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.834637
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.08442727
• LogD (pH = 7.4): 0.74067503
• Log P: 0.7826112
• Molar Refractivity: 104.5145 cm^3
• Polarizability: 39.86551 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.49
• LOG S: -2.35
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 6