2-ethoxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 791727
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: n1(c(nnc1C1CCN(C(=O)COCC)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C
• InChI: InChI=1S/C18H32N6O2/c1-4-26-14-17(25)24-7-5-15(6-8-24)18-20-19-16(22(18)3)13-23-11-9-21(2)10-12-23/h15H,4-14H2,1-3H3
• InChIKey: KQWVVXOCUMDNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-(4-{4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)ethanone
• Synonyms: 1-({5-[1-(ethoxyacetyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82413
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.2920613
• LogD (pH = 7.4): -1.5579855
• Log P: -1.0010457
• Molar Refractivity: 103.6857 cm^3
• Polarizability: 39.159687 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.33
• LOG S: -2.89
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 6