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

• ChemBase编号: 342717
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
• 别名: (3,4-dimethoxyphenyl)[1-(1H-1,2,4-triazol-1-ylacetyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.43955
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.500689
• LogD (pH = 7.4): 0.5008911
• Log P: 0.50089365
• 摩尔折射率: 106.8071 cm^3
• 极化性: 36.208878 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -1.16
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4