1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one

• ChemBase ID: 342717
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(C(=O)Cn2ncnc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)Cn1cncn1
• InChI: InChI=1S/C18H22N4O4/c1-25-15-6-5-13(8-16(15)26-2)18(24)14-4-3-7-21(9-14)17(23)10-22-12-19-11-20-22/h5-6,8,11-12,14H,3-4,7,9-10H2,1-2H3
• InChIKey: SROPQGAWFYNBJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• Synonyms: (3,4-dimethoxyphenyl)[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.43955
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.500689
• LogD (pH = 7.4): 0.5008911
• Log P: 0.50089365
• Molar Refractivity: 106.8071 cm^3
• Polarizability: 36.208878 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.43
• LOG S: -1.16
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 4