2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 704170
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: c1(C(=O)NCc2cn(nc2)CC)c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cnn(c1)CC)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28N4O4/c1-4-25-14-16(13-23-25)12-22-21(27)19-11-18(28-3)5-6-20(19)29-17-7-9-24(10-8-17)15(2)26/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3,(H,22,27)
• InChIKey: LZTFJODZZNYGCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-[(1-ethylpyrazol-4-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.596867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4949856
• LogD (pH = 7.4): 0.49506006
• Log P: 0.49506125
• 摩尔折射率: 120.9464 cm^3
• 极化性: 41.607224 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -4.18
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5